The Supplementary Information for the paper: T. Korona, A coupled cluster treatment of intramonomer electron correlation within symmetry-adapted perturbation theory -- benchmark calculations and a comparison with a density-functional theory description Below the SAPT energy components, delta Hartree-Fock and supermolecular CCSD(T) energies are presented for the complexes used in the test sets S1 and S2. Energies are given in millihartrees. Gruening et al. asymptotic correction is utilized in SAPT(DFT). ************************* * Description of data * ************************* Treatment of intramonomer correlation in SAPT is given as "Method". E1ELST- denotes first-order electrostatic contribution. E2IND - denotes second-order induction contribution. E2DISP - denotes second-order dispersion contribution. E1EX(S2) - denotes first-order exchange contribution in the S-square approximation. E2EXIND(S2) - denotes second-order exchange-induction contribution in the S-square approximation. E2EXDISP(S2) - denotes second-order exchange-dispersion contribution in the S-square approximation. For Z=CCSD all three exchange contributions are given in the noncumulant approximation, cumulant parts of first-order exchange and second-order exchange-induction terms are given separately. Delta(S2)E1EX - denotes difference between full and S-square contribution to the first-order exchange. EINT - denotes SAPT(Z) interaction energy, calculated as explained in Eq.(1). CCSD(T) - denotes CCSD(T) supermolecular interaction energy. %D(CCSD(T)) - denotes percent error with respect to CCSD(T). %D(SAPT(CCSD)) - denotes percent error with respect to SAPT(CCSD). Orbital basis set: aug-cc-pVTZ Method HF CCSD LDA PBE B3LYP PBE0 M05 M05-2X M06 M06-2X Complex F(-) ... HF E1POL -121.723 -114.859 -114.772 -113.697 -116.071 -116.184 -115.514 -119.265 -115.141 -118.811 E1EX(S2) 105.121 123.800 129.680 131.704 126.346 121.971 116.891 117.771 116.546 118.757 E2IND -92.622 -112.428 -120.222 -120.711 -114.092 -109.957 -107.930 -103.752 -107.000 -107.887 E2EXIND(S2) 35.960 53.553 61.461 63.402 56.538 52.844 50.432 44.938 48.809 48.635 E2DISP -21.317 -25.381 -24.942 -25.318 -24.313 -23.715 -23.542 -22.962 -23.380 -23.499 E2EXDISP(S2) 6.317 8.377 8.647 8.819 8.216 7.912 7.826 7.275 7.478 7.573 Delta(S2)E1EX 5.491 7.416 7.678 7.287 6.853 6.224 6.585 6.533 6.688 EINT -123.934 -103.460 -93.892 -89.281 -97.250 -101.436 -106.771 -110.569 -107.314 -109.703 %D(CCSD(T) 22.8 2.5 -7.0 -11.5 -3.6 0.5 5.8 9.6 6.3 8.7 %D(SAPT(CCSD) 19.8 -9.2 -13.7 -6.0 -2.0 3.2 6.9 3.7 6.0 Cumulant part of E1EX(CCSD) 2.392 Cumulant part of E2EXIND(CCSD) -3.245 Delta HF -41.159 CCSD(T) -100.920 Complex F(-) ... H2O E1POL -61.292 -61.310 -62.092 -60.991 -61.349 -60.925 -60.743 -61.830 -60.338 -61.564 E1EX(S2) 52.487 61.418 66.497 66.387 63.579 60.982 59.732 59.108 57.040 59.451 E2IND -37.284 -47.062 -52.169 -52.244 -48.159 -46.286 -46.332 -42.596 -44.820 -45.129 E2EXIND(S2) 18.648 27.782 33.457 34.164 29.682 27.947 27.705 23.397 25.265 25.692 E2DISP -12.690 -15.584 -15.971 -15.994 -15.278 -14.834 -14.991 -14.341 -14.745 -14.672 E2EXDISP(S2) 3.945 5.367 5.751 5.802 5.364 5.154 5.223 4.746 4.895 4.936 Delta(S2)E1EX 1.300 1.791 1.773 1.704 1.579 1.489 1.561 1.495 1.567 EINT -45.182 -37.873 -33.030 -31.398 -34.753 -36.678 -38.211 -40.251 -41.503 -40.013 %D(CCSD(T) 17.3 -1.7 -14.2 -18.5 -9.8 -4.8 -0.8 4.5 7.8 3.9 %D(SAPT(CCSD) 19.3 -12.8 -17.1 -8.2 -3.2 0.9 6.3 9.6 5.7 Cumulant part of E1EX(CCSD) 1.204 Cumulant part of E2EXIND(CCSD) -0.693 Delta HF -10.295 CCSD(T) -38.510 Complex Na(+) ... H2O E1POL -42.340 -39.441 -40.331 -39.108 -40.245 -40.124 -39.721 -41.614 -39.469 -40.971 E1EX(S2) 13.144 14.364 15.732 15.268 15.059 14.484 14.350 14.737 12.566 14.449 E2IND -23.428 -26.509 -28.352 -27.793 -27.134 -26.305 -26.441 -25.931 -24.671 -26.666 E2EXIND(S2) 12.929 14.957 16.749 16.290 15.774 15.152 15.210 14.793 13.517 15.390 E2DISP -0.732 -0.876 -0.921 -0.909 -0.895 -0.870 -0.877 -0.866 -0.809 -0.868 E2EXDISP(S2) 0.136 0.164 0.185 0.180 0.176 0.169 0.169 0.168 0.150 0.170 Delta(S2)E1EX 0.051 0.072 0.067 0.066 0.061 0.059 0.064 0.047 0.061 EINT -38.933 -36.184 -35.559 -34.698 -35.892 -36.126 -35.944 -37.342 -37.362 -37.129 %D(CCSD(T) 8.4 0.8 -1.0 -3.4 0.0 0.6 0.1 4.0 4.1 3.4 %D(SAPT(CCSD) 7.6 -1.7 -4.1 -0.8 -0.2 -0.7 3.2 3.3 2.6 Cumulant part of E1EX(CCSD) -0.094 Cumulant part of E2EXIND(CCSD) -0.107 Delta HF 1.307 CCSD(T) -35.903 Complex HF ... HF E1POL -9.998 -9.437 -9.755 -9.464 -9.672 -9.574 -9.598 -9.844 -9.352 -9.759 E1EX(S2) 7.260 8.760 9.594 9.648 9.216 8.828 8.984 8.557 7.556 8.539 E2IND -3.908 -4.669 -5.048 -4.966 -4.811 -4.633 -4.751 -4.548 -4.259 -4.621 E2EXIND(S2) 1.833 2.499 2.753 2.784 2.618 2.497 2.623 2.362 2.145 2.416 E2DISP -2.556 -3.179 -3.292 -3.290 -3.181 -3.078 -3.084 -3.028 -2.948 -3.072 E2EXDISP(S2) 0.381 0.527 0.563 0.569 0.537 0.513 0.522 0.487 0.464 0.498 Delta(S2)E1EX 0.029 0.048 0.049 0.045 0.041 0.042 0.039 0.031 0.039 EINT -7.948 -6.262 -6.124 -5.659 -6.237 -6.395 -6.250 -6.963 -7.351 -6.948 %D(CCSD(T) 19.2 -6.1 -8.2 -15.2 -6.5 -4.1 -6.3 4.4 10.2 4.2 %D(SAPT(CCSD) 26.9 -2.2 -9.6 -0.4 2.1 -0.2 11.2 17.4 11.0 Cumulant part of E1EX(CCSD) 0.142 Cumulant part of E2EXIND(CCSD) 0.055 Delta HF -0.989 CCSD(T) -6.670 Complex H2O ... H2O E1POL -13.484 -13.121 -13.480 -13.014 -13.220 -13.103 -13.022 -13.520 -12.737 -13.282 E1EX(S2) 11.509 13.082 14.267 14.206 13.708 13.145 13.399 12.904 11.490 12.937 E2IND -4.974 -5.929 -6.458 -6.320 -6.077 -5.851 -6.032 -5.704 -5.441 -5.836 E2EXIND(S2) 2.791 3.644 4.071 4.082 3.814 3.646 3.876 3.402 3.189 3.549 E2DISP -4.152 -4.902 -5.064 -5.017 -4.894 -4.741 -4.779 -4.716 -4.636 -4.788 E2EXDISP(S2) 0.768 1.003 1.058 1.055 1.009 0.967 0.995 0.931 0.904 0.956 Delta(S2)E1EX 0.085 0.126 0.124 0.117 0.107 0.109 0.104 0.086 0.105 EINT -8.958 -7.198 -6.981 -6.385 -7.044 -7.329 -6.955 -8.099 -8.646 -7.861 %D(CCSD(T) 19.4 -4.0 -6.9 -14.9 -6.1 -2.3 -7.3 8.0 15.3 4.8 %D(SAPT(CCSD) 24.5 -3.0 -11.3 -2.1 1.8 -3.4 12.5 20.1 9.2 Cumulant part of E1EX(CCSD) 0.347 Cumulant part of E2EXIND(CCSD) 0.093 Delta HF -1.501 CCSD(T) -7.499 Complex NH3 ... CH4 E1POL -0.835 -0.922 -1.110 -1.009 -0.967 -0.986 -0.996 -1.008 -0.844 -0.968 E1EX(S2) 1.518 1.673 2.226 2.105 2.035 1.976 2.114 2.046 1.599 1.942 E2IND -0.374 -0.418 -0.564 -0.529 -0.516 -0.506 -0.537 -0.523 -0.433 -0.507 E2EXIND(S2) 0.221 0.267 0.400 0.380 0.365 0.355 0.388 0.364 0.286 0.348 E2DISP -1.776 -1.978 -2.191 -2.104 -2.064 -2.018 -2.054 -2.041 -1.936 -2.064 E2EXDISP(S2) 0.160 0.212 0.272 0.256 0.246 0.238 0.249 0.239 0.209 0.239 Delta(S2)E1EX 0.002 0.003 0.003 0.003 0.003 0.003 0.003 0.002 0.002 EINT -1.181 -1.178 -1.061 -0.996 -0.996 -1.037 -0.930 -1.017 -1.214 -1.105 %D(CCSD(T) 6.6 6.4 -4.1 -10.0 -10.0 -6.4 -16.0 -8.2 9.7 -0.2 %D(SAPT(CCSD) 0.2 -9.9 -15.4 -15.4 -12.0 -21.0 -13.7 3.1 -6.2 Cumulant part of E1EX(CCSD) 0.069 Cumulant part of E2EXIND(CCSD) 0.015 Delta HF -0.097 CCSD(T) -1.107 Complex NH3 ... H2O E1POL -18.409 -17.909 -18.214 -17.657 -17.934 -17.789 -17.680 -18.341 -17.297 -17.895 E1EX(S2) 17.012 18.169 19.859 19.699 19.285 18.505 18.610 18.607 16.381 18.501 E2IND -8.223 -9.243 -10.320 -10.038 -9.734 -9.396 -9.621 -9.309 -8.921 -9.487 E2EXIND(S2) 4.783 5.712 6.759 6.702 6.312 6.051 6.293 5.756 5.388 6.047 E2DISP -5.667 -6.481 -6.743 -6.662 -6.540 -6.344 -6.399 -6.375 -6.246 -6.428 E2EXDISP(S2) 1.205 1.505 1.606 1.594 1.535 1.476 1.511 1.439 1.393 1.468 Delta(S2)E1EX 0.208 0.276 0.271 0.262 0.241 0.240 0.244 0.198 0.242 EINT -11.567 -9.749 -9.254 -8.568 -9.292 -9.732 -9.523 -10.456 -11.580 -10.030 %D(CCSD(T) 17.2 -1.2 -6.2 -13.2 -5.9 -1.4 -3.5 6.0 17.3 1.6 %D(SAPT(CCSD) 18.6 -5.1 -12.1 -4.7 -0.2 -2.3 7.3 18.8 2.9 Cumulant part of E1EX(CCSD) 0.657 Cumulant part of E2EXIND(CCSD) 0.109 Delta HF -2.477 CCSD(T) -9.869 Complex N2 ... N2 E1POL -0.192 -0.251 -0.253 -0.252 -0.245 -0.234 -0.240 -0.223 -0.207 -0.216 E1EX(S2) 0.475 0.501 0.550 0.536 0.546 0.525 0.524 0.575 0.376 0.514 E2IND -0.072 -0.090 -0.092 -0.091 -0.093 -0.089 -0.092 -0.098 -0.065 -0.086 E2EXIND(S2) 0.066 0.080 0.083 0.082 0.084 0.081 0.083 0.091 0.057 0.079 E2DISP -0.825 -0.753 -0.780 -0.765 -0.766 -0.747 -0.737 -0.770 -0.691 -0.763 E2EXDISP(S2) 0.041 0.049 0.054 0.052 0.053 0.050 0.050 0.053 0.039 0.051 Delta(S2)E1EX 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 EINT -0.521 -0.467 -0.453 -0.451 -0.435 -0.427 -0.425 -0.385 -0.505 -0.435 %D(CCSD(T) 22.0 9.4 6.0 5.6 1.9 -0.1 -0.4 -9.7 18.3 1.9 %D(SAPT(CCSD) 11.5 -3.1 -3.5 -6.8 -8.7 -9.0 -17.5 8.2 -6.9 Cumulant part of E1EX(CCSD) 0.009 Cumulant part of E2EXIND(CCSD) 0.003 Delta HF -0.014 CCSD(T) -0.427 Complex P2 ... P2 E1POL -1.308 -0.980 -0.985 -0.951 -1.001 -0.961 -0.909 -1.069 -0.707 -0.969 E1EX(S2) 3.468 2.536 2.646 2.580 2.681 2.608 2.535 2.889 1.890 2.631 E2IND -1.908 -1.328 -1.346 -1.313 -1.365 -1.331 -1.293 -1.466 -0.952 -1.307 E2EXIND(S2) 1.823 1.249 1.287 1.257 1.305 1.274 1.247 1.406 0.905 1.244 E2DISP -4.893 -3.516 -3.464 -3.382 -3.476 -3.386 -3.239 -3.593 -3.164 -3.530 E2EXDISP(S2) 0.551 0.440 0.456 0.441 0.459 0.443 0.420 0.480 0.368 0.463 Delta(S2)E1EX 0.019 0.011 0.010 0.012 0.011 0.010 0.013 0.006 0.011 EINT -2.439 -1.338 -1.586 -1.548 -1.575 -1.533 -1.419 -1.531 -1.844 -1.647 %D(CCSD(T) 111.3 15.9 37.4 34.1 36.5 32.9 23.0 32.6 59.8 42.7 %D(SAPT(CCSD) 82.3 18.5 15.7 17.7 14.6 6.1 14.4 37.8 23.1 Cumulant part of E1EX(CCSD) 0.371 Cumulant part of E2EXIND(CCSD) 0.061 Delta HF -0.191 CCSD(T) -1.154 Complex He ... N2O (GM) E1POL -0.073 -0.082 -0.083 -0.079 -0.078 -0.076 -0.082 -0.075 -0.053 -0.070 E1EX(S2) 0.343 0.379 0.413 0.397 0.388 0.374 0.391 0.386 0.283 0.354 E2IND -0.049 -0.049 -0.051 -0.048 -0.049 -0.047 -0.049 -0.051 -0.039 -0.047 E2EXIND(S2) 0.028 0.032 0.032 0.031 0.030 0.030 0.032 0.032 0.023 0.028 E2DISP -0.506 -0.552 -0.585 -0.559 -0.551 -0.541 -0.547 -0.549 -0.504 -0.544 E2EXDISP(S2) 0.020 0.025 0.028 0.026 0.026 0.025 0.026 0.025 0.020 0.024 Delta(S2)E1EX 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 EINT -0.253 -0.257 -0.263 -0.250 -0.251 -0.253 -0.247 -0.249 -0.288 -0.272 %D(CCSD(T) 7.5 9.3 12.0 6.2 6.9 7.4 5.2 5.8 22.6 15.8 %D(SAPT(CCSD) -1.6 2.5 -2.8 -2.2 -1.7 -3.7 -3.2 12.2 6.0 Cumulant part of E1EX(CCSD) 0.005 Cumulant part of E2EXIND(CCSD) 0.001 Delta HF -0.018 CCSD(T) -0.235 Complex He ... N2O (LM) E1POL -0.028 -0.034 -0.041 -0.038 -0.037 -0.035 -0.036 -0.037 -0.026 -0.034 E1EX(S2) 0.147 0.180 0.210 0.197 0.188 0.181 0.197 0.191 0.139 0.170 E2IND -0.014 -0.012 -0.013 -0.012 -0.013 -0.012 -0.013 -0.013 -0.009 -0.012 E2EXIND(S2) 0.007 0.010 0.010 0.010 0.009 0.009 0.010 0.009 0.006 0.008 E2DISP -0.261 -0.290 -0.307 -0.293 -0.288 -0.282 -0.290 -0.287 -0.266 -0.284 E2EXDISP(S2) 0.008 0.011 0.013 0.012 0.012 0.011 0.012 0.012 0.009 0.011 Delta(S2)E1EX 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 EINT -0.148 -0.142 -0.134 -0.132 -0.135 -0.135 -0.127 -0.133 -0.154 -0.148 %D(CCSD(T) 12.9 8.7 2.6 0.7 3.4 3.3 -2.6 1.4 17.9 13.5 %D(SAPT(CCSD) 3.9 -5.6 -7.4 -4.8 -4.9 -10.4 -6.7 8.5 4.4 Cumulant part of E1EX(CCSD) 0.000 Cumulant part of E2EXIND(CCSD) 0.000 Delta HF -0.007 CCSD(T) -0.131 Complex He ... CO2 (GM) E1POL -0.060 -0.075 -0.079 -0.076 -0.072 -0.070 -0.077 -0.065 -0.051 -0.061 E1EX(S2) 0.322 0.379 0.429 0.415 0.397 0.382 0.407 0.381 0.297 0.351 E2IND -0.051 -0.047 -0.051 -0.049 -0.050 -0.048 -0.051 -0.051 -0.040 -0.048 E2EXIND(S2) 0.024 0.028 0.030 0.029 0.028 0.027 0.029 0.028 0.021 0.025 E2DISP -0.419 -0.494 -0.526 -0.504 -0.491 -0.481 -0.489 -0.482 -0.451 -0.480 E2EXDISP(S2) 0.016 0.023 0.026 0.024 0.023 0.022 0.023 0.022 0.018 0.021 Delta(S2)E1EX 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 EINT -0.187 -0.195 -0.190 -0.178 -0.185 -0.186 -0.176 -0.186 -0.224 -0.209 %D(CCSD(T) 4.7 9.1 6.2 -0.6 3.1 4.1 -1.9 3.6 25.2 17.0 %D(SAPT(CCSD) -4.0 -2.6 -8.9 -5.5 -4.6 -10.0 -5.0 14.8 7.3 Cumulant part of E1EX(CCSD) 0.007 Cumulant part of E2EXIND(CCSD) 0.002 Delta HF -0.018 CCSD(T) -0.179 Complex He ... CO2 (LM) E1POL -0.020 -0.025 -0.031 -0.029 -0.027 -0.026 -0.027 -0.026 -0.018 -0.025 E1EX(S2) 0.110 0.138 0.168 0.157 0.149 0.142 0.157 0.148 0.110 0.131 E2IND -0.010 -0.010 -0.012 -0.011 -0.011 -0.010 -0.011 -0.011 -0.009 -0.010 E2EXIND(S2) 0.005 0.006 0.007 0.007 0.006 0.006 0.007 0.006 0.004 0.006 E2DISP -0.195 -0.227 -0.245 -0.234 -0.229 -0.223 -0.230 -0.226 -0.211 -0.224 E2EXDISP(S2) 0.006 0.008 0.010 0.009 0.009 0.008 0.009 0.008 0.007 0.008 Delta(S2)E1EX 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 EINT -0.109 -0.115 -0.109 -0.106 -0.108 -0.108 -0.100 -0.106 -0.122 -0.119 %D(CCSD(T) 2.6 7.6 1.8 -0.7 1.5 1.3 -6.3 -0.7 14.3 11.4 %D(SAPT(CCSD) -4.6 -5.3 -7.7 -5.6 -5.9 -12.9 -7.7 6.3 3.5 Cumulant part of E1EX(CCSD) 0.000 Cumulant part of E2EXIND(CCSD) 0.000 Delta HF -0.005 CCSD(T) -0.107 Complex Ar ... Ar E1POL -0.077 -0.086 -0.089 -0.086 -0.085 -0.081 -0.085 -0.086 -0.062 -0.077 E1EX(S2) 0.260 0.278 0.290 0.284 0.281 0.269 0.285 0.290 0.200 0.256 E2IND -0.086 -0.100 -0.098 -0.095 -0.095 -0.091 -0.097 -0.099 -0.070 -0.086 E2EXIND(S2) 0.085 0.098 0.095 0.093 0.093 0.089 0.095 0.097 0.068 0.084 E2DISP -0.585 -0.554 -0.573 -0.559 -0.557 -0.538 -0.541 -0.555 -0.514 -0.544 E2EXDISP(S2) 0.023 0.028 0.030 0.029 0.028 0.027 0.028 0.028 0.022 0.026 Delta(S2)E1EX 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 EINT -0.390 -0.336 -0.353 -0.343 -0.344 -0.334 -0.324 -0.335 -0.365 -0.350 %D(CCSD(T) 23.1 6.0 11.5 8.4 8.6 5.5 2.2 5.7 15.3 10.4 %D(SAPT(CCSD) 16.2 5.3 2.3 2.5 -0.4 -3.6 -0.3 8.8 4.2 Cumulant part of E1EX(CCSD) 0.008 Cumulant part of E2EXIND(CCSD) 0.001 Delta HF -0.009 CCSD(T) -0.317 Orbital basis set: aug-cc-pVDZ Method HF CCSD LDA PBE B3LYP PBE0 M05 M05-2X M06 M06-2X Complex F(-) ... HF E1POL -121.068 -114.412 -114.293 -113.155 -115.380 -115.489 -116.125 -118.232 -118.020 -117.907 E1EX(S2) 104.600 127.606 129.408 131.115 125.655 121.317 114.739 118.949 116.207 119.141 E2IND -87.877 -109.876 -113.900 -114.014 -107.806 -103.877 -101.925 -99.565 -102.967 -102.743 E2EXIND(S2) 32.216 51.687 56.170 57.795 51.296 47.838 44.905 42.075 44.839 44.791 E2DISP -18.009 -21.532 -20.602 -20.915 -20.089 -19.592 -19.294 -19.230 -19.152 -19.580 E2EXDISP(S2) 5.581 7.543 7.673 7.846 7.261 6.973 6.812 6.536 6.516 6.755 Delta(S2)E1EX 5.440 7.355 7.585 7.195 6.775 5.975 6.666 6.502 6.709 EINT -118.738 -95.812 -87.811 -83.365 -91.491 -95.676 -104.534 -102.424 -105.697 -102.455 %D(CCSD(T) 24.5 0.5 -7.9 -12.6 -4.1 0.3 9.6 7.4 10.8 7.4 %D(SAPT(CCSD) 23.9 -8.4 -13.0 -4.5 -0.1 9.1 6.9 10.3 6.9 Cumulant part of E1EX(CCSD) 1.146 Cumulant part of E2EXIND(CCSD) -3.792 Delta HF -39.622 CCSD(T) -95.366 Complex F(-) ... H2O E1POL -61.222 -61.870 -61.975 -60.948 -61.142 -60.776 -61.156 -61.333 -61.077 -61.205 E1EX(S2) 52.435 63.837 66.614 66.525 63.547 60.962 59.703 59.611 56.473 59.567 E2IND -35.626 -46.911 -50.006 -50.047 -46.015 -44.200 -44.560 -41.263 -42.996 -43.332 E2EXIND(S2) 17.228 27.768 31.477 32.131 27.736 26.069 25.974 22.414 23.351 24.135 E2DISP -10.720 -13.300 -13.276 -13.314 -12.698 -12.332 -12.458 -12.023 -12.057 -12.235 E2EXDISP(S2) 3.515 4.887 5.111 5.171 4.750 4.557 4.612 4.251 4.234 4.390 Delta(S2)E1EX 1.300 1.796 1.781 1.703 1.581 1.489 1.579 1.474 1.572 EINT -43.079 -34.694 -30.248 -28.692 -32.109 -34.128 -36.386 -36.754 -40.589 -37.098 %D(CCSD(T) 19.2 -4.0 -16.3 -20.6 -11.2 -5.6 0.6 1.7 12.3 2.6 %D(SAPT(CCSD) 24.2 -12.8 -17.3 -7.4 -1.6 4.9 5.9 17.0 6.9 Cumulant part of E1EX(CCSD) 0.572 Cumulant part of E2EXIND(CCSD) -0.987 Delta HF -9.990 CCSD(T) -36.153 Complex Na(+) ... H2O E1POL -42.547 -39.340 -39.857 -38.669 -39.917 -39.963 -40.043 -41.058 -40.232 -40.430 E1EX(S2) 13.171 14.570 15.493 15.049 14.851 14.367 14.587 14.548 12.743 14.251 E2IND -22.114 -25.478 -25.982 -25.543 -25.006 -24.368 -24.891 -23.989 -23.409 -24.861 E2EXIND(S2) 12.080 14.389 15.039 14.683 14.277 13.805 14.129 13.440 12.779 14.173 E2DISP -0.386 -0.436 -0.468 -0.462 -0.455 -0.443 -0.451 -0.441 -0.410 -0.440 E2EXDISP(S2) 0.085 0.101 0.114 0.111 0.109 0.105 0.106 0.104 0.094 0.105 Delta(S2)E1EX 0.051 0.070 0.066 0.064 0.060 0.061 0.062 0.048 0.059 EINT -38.422 -35.073 -34.353 -33.529 -34.840 -35.200 -35.264 -36.096 -37.150 -35.906 %D(CCSD(T) 9.7 0.2 -1.9 -4.2 -0.5 0.5 0.7 3.1 6.1 2.6 %D(SAPT(CCSD) 9.5 -2.1 -4.4 -0.7 0.4 0.5 2.9 5.9 2.4 Cumulant part of E1EX(CCSD) -0.084 Cumulant part of E2EXIND(CCSD) -0.083 Delta HF 1.237 CCSD(T) -35.012 Complex HF ... HF E1POL -10.121 -9.569 -9.774 -9.459 -9.704 -9.630 -9.909 -9.774 -9.659 -9.624 E1EX(S2) 7.275 9.181 9.635 9.669 9.238 8.839 8.988 8.674 7.591 8.647 E2IND -3.726 -4.627 -4.821 -4.742 -4.591 -4.418 -4.637 -4.313 -4.123 -4.375 E2EXIND(S2) 1.701 2.493 2.611 2.634 2.470 2.350 2.471 2.238 2.005 2.288 E2DISP -2.186 -2.713 -2.717 -2.717 -2.634 -2.554 -2.578 -2.545 -2.458 -2.579 E2EXDISP(S2) 0.324 0.452 0.462 0.465 0.441 0.421 0.428 0.408 0.380 0.417 Delta(S2)E1EX 0.029 0.049 0.049 0.045 0.041 0.042 0.040 0.032 0.040 EINT -7.672 -5.601 -5.523 -5.067 -5.702 -5.918 -6.161 -6.240 -7.201 -6.154 %D(CCSD(T) 23.8 -9.6 -10.9 -18.2 -8.0 -4.5 -0.6 0.7 16.2 -0.7 %D(SAPT(CCSD) 37.0 -1.4 -9.5 1.8 5.7 10.0 11.4 28.6 9.9 Cumulant part of E1EX(CCSD) 0.085 Cumulant part of E2EXIND(CCSD) 0.037 Delta HF -0.967 CCSD(T) -6.198 Complex CH4 ... CH4 E1POL -0.235 -0.285 -0.386 -0.360 -0.352 -0.329 -0.347 -0.340 -0.256 -0.324 E1EX(S2) 0.852 0.981 1.428 1.317 1.265 1.234 1.297 1.282 0.948 1.197 E2IND -0.108 -0.139 -0.228 -0.210 -0.203 -0.193 -0.201 -0.202 -0.159 -0.191 E2EXIND(S2) 0.102 0.130 0.221 0.204 0.198 0.187 0.196 0.197 0.154 0.184 E2DISP -1.394 -1.525 -1.735 -1.645 -1.613 -1.584 -1.606 -1.603 -1.494 -1.616 E2EXDISP(S2) 0.086 0.121 0.169 0.154 0.146 0.142 0.147 0.143 0.118 0.141 Delta(S2)E1EX 0.000 0.001 0.001 0.001 0.001 0.001 0.001 0.000 0.001 EINT -0.735 -0.711 -0.569 -0.578 -0.596 -0.581 -0.550 -0.561 -0.728 -0.646 %D(CCSD(T) 9.2 5.5 -15.5 -14.3 -11.5 -13.8 -18.3 -16.7 8.0 -4.1 %D(SAPT(CCSD) 3.5 -20.0 -18.8 -16.2 -18.3 -22.6 -21.1 2.3 -9.2 Cumulant part of E1EX(CCSD) 0.037 Cumulant part of E2EXIND(CCSD) 0.008 Delta HF -0.039 CCSD(T) -0.674 Complex H2O ... H2O E1POL -13.595 -13.308 -13.446 -12.968 -13.193 -13.111 -13.182 -13.347 -12.883 -13.121 E1EX(S2) 11.519 13.734 14.277 14.203 13.709 13.137 13.575 12.955 11.602 12.886 E2IND -4.740 -5.940 -6.176 -6.041 -5.805 -5.577 -5.829 -5.413 -5.201 -5.509 E2EXIND(S2) 2.593 3.672 3.848 3.856 3.592 3.421 3.670 3.206 2.980 3.310 E2DISP -3.626 -4.307 -4.310 -4.271 -4.171 -4.047 -4.137 -4.043 -3.968 -4.092 E2EXDISP(S2) 0.671 0.893 0.899 0.897 0.858 0.824 0.860 0.799 0.771 0.817 Delta(S2)E1EX 0.086 0.127 0.125 0.117 0.108 0.113 0.105 0.089 0.105 EINT -8.566 -6.343 -6.256 -5.673 -6.367 -6.720 -6.405 -7.213 -8.084 -7.079 %D(CCSD(T) 25.0 -7.5 -8.7 -17.2 -7.1 -2.0 -6.6 5.2 17.9 3.3 %D(SAPT(CCSD) 35.0 -1.4 -10.6 0.4 5.9 1.0 13.7 27.5 11.6 Cumulant part of E1EX(CCSD) 0.238 Cumulant part of E2EXIND(CCSD) 0.063 Delta HF -1.475 CCSD(T) -6.854 Complex NH3 ... CH4 E1POL -0.848 -0.937 -1.133 -1.023 -0.987 -0.999 -1.001 -1.046 -0.864 -0.998 E1EX(S2) 1.528 1.774 2.238 2.105 2.040 1.977 2.125 2.059 1.607 1.946 E2IND -0.366 -0.430 -0.556 -0.518 -0.507 -0.495 -0.526 -0.514 -0.430 -0.496 E2EXIND(S2) 0.217 0.282 0.396 0.372 0.359 0.347 0.377 0.361 0.284 0.342 E2DISP -1.597 -1.786 -1.945 -1.866 -1.833 -1.792 -1.834 -1.813 -1.721 -1.829 E2EXDISP(S2) 0.138 0.190 0.234 0.219 0.211 0.204 0.216 0.206 0.179 0.205 Delta(S2)E1EX 0.002 0.003 0.003 0.003 0.003 0.003 0.003 0.002 0.002 EINT -1.023 -0.937 -0.860 -0.803 -0.810 -0.851 -0.736 -0.840 -1.039 -0.922 %D(CCSD(T) 13.9 4.3 -4.3 -10.5 -9.9 -5.3 -18.1 -6.5 15.7 2.7 %D(SAPT(CCSD) 9.2 -8.2 -14.2 -13.6 -9.2 -21.5 -10.4 10.9 -1.6 Cumulant part of E1EX(CCSD) 0.050 Cumulant part of E2EXIND(CCSD) 0.013 Delta HF -0.096 CCSD(T) -0.898 Complex NH3 ... H2O E1POL -18.456 -18.101 -18.073 -17.488 -17.803 -17.685 -17.631 -18.100 -17.344 -17.708 E1EX(S2) 17.020 19.051 19.819 19.610 19.221 18.454 18.685 18.656 16.563 18.449 E2IND -7.931 -9.366 -9.944 -9.636 -9.362 -9.026 -9.294 -8.957 -8.667 -9.072 E2EXIND(S2) 4.539 5.852 6.446 6.368 6.002 5.743 5.997 5.521 5.172 5.724 E2DISP -4.960 -5.708 -5.766 -5.689 -5.592 -5.433 -5.526 -5.488 -5.367 -5.521 E2EXDISP(S2) 1.058 1.353 1.374 1.362 1.313 1.265 1.304 1.244 1.195 1.265 Delta(S2)E1EX 0.209 0.277 0.270 0.261 0.240 0.243 0.246 0.203 0.241 EINT -10.944 -8.586 -8.290 -7.627 -8.383 -8.864 -8.644 -9.299 -10.667 -9.045 %D(CCSD(T) 22.7 -3.8 -7.1 -14.5 -6.0 -0.6 -3.1 4.2 19.6 1.4 %D(SAPT(CCSD) 27.5 -3.5 -11.2 -2.4 3.2 0.7 8.3 24.2 5.3 Cumulant part of E1EX(CCSD) 0.490 Cumulant part of E2EXIND(CCSD) 0.057 Delta HF -2.422 CCSD(T) -8.921 Complex N2 ... N2 E1POL -0.187 -0.267 -0.255 -0.250 -0.246 -0.231 -0.231 -0.226 -0.211 -0.217 E1EX(S2) 0.478 0.544 0.543 0.526 0.540 0.522 0.523 0.581 0.398 0.515 E2IND -0.067 -0.093 -0.086 -0.084 -0.086 -0.083 -0.084 -0.092 -0.065 -0.081 E2EXIND(S2) 0.061 0.082 0.077 0.075 0.078 0.075 0.077 0.086 0.057 0.074 E2DISP -0.762 -0.693 -0.685 -0.672 -0.675 -0.664 -0.664 -0.686 -0.636 -0.678 E2EXDISP(S2) 0.038 0.046 0.045 0.044 0.045 0.043 0.044 0.046 0.036 0.044 Delta(S2)E1EX 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 EINT -0.452 -0.388 -0.374 -0.373 -0.357 -0.350 -0.349 -0.304 -0.433 -0.356 %D(CCSD(T) 28.9 10.6 6.9 6.5 1.9 0.0 -0.4 -13.2 23.7 1.5 %D(SAPT(CCSD) 16.6 -3.4 -3.7 -7.9 -9.6 -9.9 -21.5 11.8 -8.2 Cumulant part of E1EX(CCSD) 0.003 Cumulant part of E2EXIND(CCSD) 0.003 Delta HF -0.013 CCSD(T) -0.350 Complex C2H2 ... C2H2 (PD) E1POL -2.888 -2.334 -2.661 -2.365 -2.419 -2.488 -2.401 -2.617 -2.207 -2.504 E1EX(S2) 2.845 2.712 3.791 2.926 2.871 2.767 2.840 2.804 2.211 2.676 E2IND -0.877 -0.763 -1.198 -0.797 -0.792 -0.779 -0.788 -0.788 -0.642 -0.765 E2EXIND(S2) 0.666 0.590 1.037 0.630 0.619 0.600 0.620 0.598 0.474 0.575 E2DISP -2.398 -2.190 -2.433 -2.220 -2.222 -2.169 -2.166 -2.201 -2.070 -2.209 E2EXDISP(S2) 0.256 0.270 0.356 0.280 0.276 0.264 0.266 0.263 0.227 0.261 Delta(S2)E1EX 0.007 0.012 0.008 0.008 0.007 0.007 0.007 0.005 0.007 EINT -2.662 -1.809 -1.373 -1.812 -1.933 -2.072 -1.897 -2.208 -2.277 -2.235 %D(CCSD(T) 53.8 4.5 -20.7 4.7 11.7 19.7 9.6 27.6 31.6 29.1 %D(SAPT(CCSD) 47.1 -24.1 0.1 6.9 14.5 4.8 22.1 25.9 23.5 Cumulant part of E1EX(CCSD) 0.141 Cumulant part of E2EXIND(CCSD) 0.033 Delta HF -0.274 CCSD(T) -1.731 Complex C2H2 ... C2H2 (S) E1POL 0.246 0.154 0.164 0.159 0.166 0.206 0.186 0.216 0.225 0.222 E1EX(S2) 0.773 0.628 0.653 0.635 0.649 0.628 0.647 0.682 0.471 0.605 E2IND -0.237 -0.183 -0.177 -0.172 -0.180 -0.178 -0.181 -0.197 -0.143 -0.173 E2EXIND(S2) 0.172 0.136 0.130 0.128 0.133 0.128 0.133 0.143 0.096 0.121 E2DISP -1.237 -1.046 -1.064 -1.041 -1.058 -1.040 -1.027 -1.070 -0.977 -1.057 E2EXDISP(S2) 0.114 0.103 0.106 0.103 0.106 0.103 0.103 0.108 0.085 0.103 Delta(S2)E1EX 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.000 0.000 EINT -0.195 -0.179 -0.212 -0.213 -0.210 -0.179 -0.165 -0.144 -0.268 -0.205 %D(CCSD(T) 52.6 40.5 66.6 67.4 64.4 40.3 29.4 12.7 109.9 60.5 %D(SAPT(CCSD) 8.6 18.5 19.1 17.0 -0.2 -7.9 -19.8 49.4 14.2 Cumulant part of E1EX(CCSD) 0.050 Cumulant part of E2EXIND(CCSD) 0.005 Delta HF -0.026 CCSD(T) -0.128 Complex C2H2 ... C2H2 (T) E1POL -3.247 -2.600 -2.771 -2.654 -2.740 -2.796 -2.719 -2.951 -2.605 -2.839 E1EX(S2) 3.312 3.077 3.341 3.241 3.219 3.109 3.286 3.181 2.653 3.068 E2IND -1.057 -0.885 -0.976 -0.932 -0.938 -0.925 -0.932 -0.950 -0.825 -0.936 E2EXIND(S2) 0.657 0.553 0.611 0.594 0.589 0.572 0.604 0.578 0.477 0.563 E2DISP -2.252 -2.154 -2.230 -2.176 -2.187 -2.127 -2.153 -2.162 -2.095 -2.178 E2EXDISP(S2) 0.247 0.268 0.277 0.269 0.267 0.255 0.266 0.256 0.237 0.257 Delta(S2)E1EX 0.011 0.011 0.010 0.010 0.009 0.010 0.010 0.007 0.009 EINT -2.759 -1.978 -2.165 -2.076 -2.207 -2.331 -2.067 -2.466 -2.579 -2.484 %D(CCSD(T) 45.1 4.0 13.9 9.2 16.1 22.6 8.7 29.7 35.6 30.6 %D(SAPT(CCSD) 39.5 9.5 5.0 11.6 17.8 4.5 24.7 30.4 25.6 Cumulant part of E1EX(CCSD) 0.148 Cumulant part of E2EXIND(CCSD) 0.033 Delta HF -0.428 CCSD(T) -1.902 Complex C2H6 ... HCN E1POL -1.031 -1.026 -1.164 -1.077 -1.040 -1.082 -1.050 -1.118 -0.943 -1.072 E1EX(S2) 1.739 1.990 2.366 2.271 2.162 2.091 2.306 2.102 1.748 2.030 E2IND -0.881 -0.841 -1.001 -0.931 -0.927 -0.920 -0.943 -0.958 -0.827 -0.939 E2EXIND(S2) 0.264 0.313 0.408 0.391 0.371 0.358 0.400 0.359 0.296 0.348 E2DISP -1.629 -1.807 -1.912 -1.858 -1.813 -1.777 -1.843 -1.783 -1.732 -1.813 E2EXDISP(S2) 0.105 0.151 0.168 0.163 0.152 0.146 0.161 0.141 0.131 0.144 Delta(S2)E1EX 0.003 0.005 0.005 0.004 0.004 0.005 0.004 0.003 0.004 EINT -1.647 -1.338 -1.348 -1.255 -1.310 -1.398 -1.183 -1.471 -1.542 -1.517 %D(CCSD(T) 21.6 -1.3 -0.5 -7.4 -3.3 3.2 -12.7 8.6 13.8 12.0 %D(SAPT(CCSD) 23.2 0.8 -6.2 -2.1 4.5 -11.6 10.0 15.3 13.4 Cumulant part of E1EX(CCSD) 0.077 Cumulant part of E2EXIND(CCSD) 0.021 Delta HF -0.218 CCSD(T) -1.355 Complex NCCN ... NCCN E1POL -3.469 -3.524 -3.475 -3.360 -3.469 -3.305 -3.498 -3.273 -3.362 -3.161 E1EX(S2) 3.599 3.988 4.569 4.366 4.179 4.014 4.197 4.077 3.304 3.829 E2IND -1.167 -1.425 -1.547 -1.466 -1.398 -1.336 -1.496 -1.333 -1.230 -1.259 E2EXIND(S2) 0.765 1.030 1.181 1.114 1.020 0.982 1.117 0.979 0.844 0.908 E2DISP -3.631 -3.178 -3.256 -3.177 -3.144 -3.071 -3.077 -3.124 -2.954 -3.104 E2EXDISP(S2) 0.318 0.381 0.415 0.398 0.380 0.364 0.377 0.363 0.322 0.354 Delta(S2)E1EX 0.010 0.017 0.015 0.014 0.013 0.014 0.013 0.009 0.012 EINT -3.800 -2.791 -2.322 -2.335 -2.644 -2.565 -2.591 -2.522 -3.293 -2.646 %D(CCSD(T) 38.9 2.0 -15.2 -14.7 -3.4 -6.3 -5.3 -7.8 20.3 -3.3 %D(SAPT(CCSD) 36.1 -16.8 -16.3 -5.3 -8.1 -7.2 -9.6 18.0 -5.2 Cumulant part of E1EX(CCSD) 0.113 Cumulant part of E2EXIND(CCSD) 0.038 Delta HF -0.225 CCSD(T) -2.737 Complex P2 ... P2 E1POL -1.310 -1.068 -0.988 -0.954 -1.000 -0.967 -0.935 -1.079 -0.741 -0.975 E1EX(S2) 3.463 2.722 2.650 2.570 2.674 2.600 2.559 2.900 1.969 2.635 E2IND -1.867 -1.428 -1.321 -1.286 -1.336 -1.304 -1.293 -1.457 -0.974 -1.292 E2EXIND(S2) 1.780 1.342 1.262 1.230 1.276 1.246 1.242 1.395 0.927 1.229 E2DISP -4.225 -2.971 -2.880 -2.823 -2.886 -2.835 -2.761 -2.989 -2.685 -2.945 E2EXDISP(S2) 0.476 0.393 0.379 0.367 0.380 0.370 0.359 0.403 0.316 0.387 Delta(S2)E1EX 0.019 0.011 0.011 0.012 0.011 0.010 0.013 0.007 0.011 EINT -1.842 -0.812 -1.066 -1.065 -1.059 -1.059 -0.998 -0.993 -1.362 -1.128 %D(CCSD(T) 181.9 24.3 63.2 63.0 62.0 62.1 52.7 51.9 108.4 72.6 %D(SAPT(CCSD) 126.8 31.2 31.1 30.4 30.4 22.8 22.2 67.6 38.9 Cumulant part of E1EX(CCSD) 0.307 Cumulant part of E2EXIND(CCSD) 0.052 Delta HF -0.179 CCSD(T) -0.653 Complex PCCP ... PCCP E1POL -3.522 -3.144 -3.048 -2.941 -2.996 -2.902 -2.866 -3.101 -2.427 -2.935 E1EX(S2) 8.222 7.095 7.330 7.159 7.200 6.948 6.975 7.189 5.649 6.843 E2IND -4.287 -3.720 -3.674 -3.621 -3.561 -3.459 -3.523 -3.456 -2.810 -3.328 E2EXIND(S2) 3.959 3.409 3.447 3.414 3.337 3.225 3.299 3.159 2.573 3.030 E2DISP -11.621 -7.927 -7.722 -7.590 -7.704 -7.551 -7.392 -7.816 -7.287 -7.763 E2EXDISP(S2) 1.374 1.110 1.159 1.129 1.142 1.100 1.081 1.136 0.983 1.120 Delta(S2)E1EX 0.044 0.031 0.030 0.032 0.029 0.028 0.032 0.021 0.030 EINT -6.537 -3.079 -3.181 -3.125 -3.257 -3.315 -3.103 -3.563 -4.005 -3.709 %D(CCSD(T) 153.8 19.5 23.5 21.3 26.4 28.7 20.5 38.3 55.5 44.0 %D(SAPT(CCSD) 112.3 3.3 1.5 5.8 7.7 0.8 15.7 30.1 20.5 Cumulant part of E1EX(CCSD) 0.652 Cumulant part of E2EXIND(CCSD) 0.108 Delta HF -0.705 CCSD(T) -2.576 Complex He ... N2O (GM) E1POL -0.082 -0.095 -0.092 -0.087 -0.086 -0.085 -0.087 -0.086 -0.065 -0.081 E1EX(S2) 0.349 0.405 0.415 0.396 0.390 0.377 0.383 0.394 0.293 0.363 E2IND -0.046 -0.050 -0.048 -0.045 -0.046 -0.045 -0.045 -0.048 -0.037 -0.044 E2EXIND(S2) 0.027 0.033 0.031 0.029 0.029 0.029 0.029 0.031 0.023 0.028 E2DISP -0.432 -0.468 -0.479 -0.457 -0.452 -0.447 -0.446 -0.455 -0.424 -0.454 E2EXDISP(S2) 0.016 0.020 0.020 0.019 0.019 0.018 0.018 0.019 0.016 0.018 Delta(S2)E1EX 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 EINT -0.184 -0.169 -0.170 -0.161 -0.163 -0.169 -0.164 -0.163 -0.212 -0.187 %D(CCSD(T) 22.2 12.1 12.4 6.7 8.4 12.3 8.9 7.8 40.4 24.0 %D(SAPT(CCSD) 9.0 0.3 -4.8 -3.3 0.2 -2.8 -3.8 25.3 10.6 Cumulant part of E1EX(CCSD) 0.002 Cumulant part of E2EXIND(CCSD) 0.001 Delta HF -0.017 CCSD(T) -0.151 Complex He ... N2O (LM) E1POL -0.026 -0.036 -0.040 -0.036 -0.035 -0.033 -0.033 -0.036 -0.025 -0.033 E1EX(S2) 0.148 0.193 0.213 0.198 0.191 0.183 0.193 0.197 0.144 0.174 E2IND -0.013 -0.013 -0.013 -0.012 -0.012 -0.012 -0.012 -0.013 -0.010 -0.012 E2EXIND(S2) 0.007 0.010 0.010 0.010 0.009 0.009 0.009 0.010 0.007 0.009 E2DISP -0.229 -0.252 -0.257 -0.244 -0.242 -0.238 -0.241 -0.243 -0.229 -0.242 E2EXDISP(S2) 0.007 0.009 0.009 0.009 0.008 0.008 0.008 0.009 0.007 0.008 Delta(S2)E1EX 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 EINT -0.113 -0.097 -0.083 -0.083 -0.087 -0.090 -0.081 -0.084 -0.112 -0.102 %D(CCSD(T) 27.0 8.7 -7.2 -6.8 -1.8 0.9 -8.5 -5.9 25.7 14.9 %D(SAPT(CCSD) 16.9 -14.6 -14.3 -9.7 -7.2 -15.8 -13.4 15.6 5.7 Cumulant part of E1EX(CCSD) -0.001 Cumulant part of E2EXIND(CCSD) 0.000 Delta HF -0.007 CCSD(T) -0.089 Complex He ... CO2 (GM) E1POL -0.068 -0.087 -0.089 -0.084 -0.081 -0.078 -0.084 -0.075 -0.060 -0.070 E1EX(S2) 0.326 0.404 0.425 0.410 0.394 0.380 0.396 0.383 0.297 0.353 E2IND -0.050 -0.049 -0.049 -0.046 -0.048 -0.046 -0.049 -0.049 -0.042 -0.046 E2EXIND(S2) 0.024 0.030 0.029 0.028 0.027 0.027 0.028 0.028 0.022 0.025 E2DISP -0.354 -0.417 -0.431 -0.412 -0.403 -0.397 -0.396 -0.399 -0.372 -0.398 E2EXDISP(S2) 0.012 0.017 0.018 0.017 0.016 0.015 0.016 0.015 0.013 0.015 Delta(S2)E1EX 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 EINT -0.128 -0.114 -0.113 -0.104 -0.112 -0.116 -0.105 -0.114 -0.160 -0.138 %D(CCSD(T) 24.9 11.2 10.3 1.2 9.3 13.2 2.5 11.2 55.6 34.8 %D(SAPT(CCSD) 12.3 -0.8 -9.0 -1.7 1.7 -7.8 0.0 39.9 21.2 Cumulant part of E1EX(CCSD) 0.004 Cumulant part of E2EXIND(CCSD) 0.001 Delta HF -0.017 CCSD(T) -0.103 Complex He ... CO2 (LM) E1POL -0.017 -0.025 -0.030 -0.028 -0.026 -0.024 -0.021 -0.025 -0.016 -0.024 E1EX(S2) 0.112 0.149 0.168 0.156 0.149 0.143 0.154 0.151 0.115 0.134 E2IND -0.010 -0.010 -0.012 -0.011 -0.011 -0.010 -0.011 -0.011 -0.010 -0.010 E2EXIND(S2) 0.004 0.007 0.007 0.007 0.006 0.006 0.007 0.006 0.005 0.006 E2DISP -0.171 -0.197 -0.204 -0.194 -0.191 -0.188 -0.191 -0.191 -0.181 -0.190 E2EXDISP(S2) 0.004 0.006 0.007 0.006 0.006 0.006 0.006 0.006 0.005 0.006 Delta(S2)E1EX 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 EINT -0.082 -0.076 -0.068 -0.068 -0.071 -0.073 -0.061 -0.068 -0.086 -0.083 %D(CCSD(T) 15.5 7.3 -4.2 -4.7 -0.4 2.0 -14.8 -5.0 21.3 16.2 %D(SAPT(CCSD) 7.6 -10.7 -11.1 -7.2 -4.9 -20.5 -11.5 13.1 8.3 Cumulant part of E1EX(CCSD) -0.001 Cumulant part of E2EXIND(CCSD) 0.000 Delta HF -0.005 CCSD(T) -0.071 Complex Ar ... Ar E1POL -0.077 -0.093 -0.085 -0.083 -0.083 -0.079 -0.083 -0.084 -0.063 -0.076 E1EX(S2) 0.259 0.304 0.285 0.279 0.278 0.267 0.282 0.291 0.206 0.258 E2IND -0.081 -0.104 -0.090 -0.089 -0.089 -0.085 -0.090 -0.094 -0.067 -0.081 E2EXIND(S2) 0.080 0.102 0.088 0.087 0.087 0.084 0.089 0.092 0.065 0.079 E2DISP -0.473 -0.433 -0.430 -0.424 -0.422 -0.414 -0.417 -0.424 -0.402 -0.419 E2EXDISP(S2) 0.018 0.021 0.020 0.020 0.020 0.019 0.020 0.020 0.016 0.019 Delta(S2)E1EX 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 EINT -0.282 -0.206 -0.218 -0.217 -0.216 -0.217 -0.208 -0.207 -0.253 -0.227 %D(CCSD(T) 43.5 5.0 11.2 10.5 10.1 10.4 6.2 5.5 28.7 15.9 %D(SAPT(CCSD) 36.7 5.9 5.3 4.9 5.2 1.2 0.5 22.6 10.4 Cumulant part of E1EX(CCSD) 0.004 Cumulant part of E2EXIND(CCSD) 0.000 Delta HF -0.008 CCSD(T) -0.196 Note that all numbers for SAPT components are given with extra one digit to prevent rounding errors. ************************************************************************* * References and Cartesian coordinates (in bohr) for utilized complexes * ************************************************************************* Complex F(-) ... HF (see Ref. 44) 1 H 1.00 0.000000000 0.000000000 0.000000000 2 F 9.00 0.000000000 0.000000000 2.150631170 3 F 9.00 0.000000000 0.000000000 -2.150631170 Complex F(-) ... H2O (see Ref. 45 and Computational Details) 1 O 8.00 0.000000000 -0.106513539 -2.401383038 2 H1 1.00 0.000000000 -0.179162684 -0.590403314 3 H2 1.00 0.000000000 1.671289877 -2.754002485 4 F 9.00 0.000000000 0.010536571 2.199745324 Complex Na(+) ... H2O (see Ref. 45 and Computational Details) 1 O 8.00 0.000000000 0.000000000 2.291618368 2 H1 1.00 0.000000000 -1.423493595 3.413487989 3 H2 1.00 0.000000000 1.423493595 3.413487989 4 NA 11.00 0.000000000 0.000000000 -1.894125013 Complex HF ... HF (see Ref. 31) 1 F1 9.00 0.000000000 0.000000000 0.000000000 2 H1 1.00 1.713620000 0.165000000 0.000000000 3 F2 9.00 5.213760000 0.000000000 0.000000000 4 H2 1.00 5.858660000 -1.596180000 0.000000000 Complex CH4 ... CH4 (see Ref. 44) 1 C 6.00 -3.240415443 -1.213104021 0.594715711 2 H 1.00 -3.017820822 -0.800308465 -1.402161672 3 H 1.00 -2.938565708 0.499653038 1.682289004 4 H 1.00 -5.133852996 -1.921713526 0.942015248 5 H 1.00 -1.864836549 -2.627581038 1.155518396 6 C 6.00 3.240415443 1.213104021 -0.594715711 7 H 1.00 3.017820822 0.800308465 1.402161672 8 H 1.00 2.938565708 -0.499653038 -1.682289004 9 H 1.00 5.133852996 1.921713526 -0.942015248 10 H 1.00 1.864836549 2.627581038 -1.155518396 Complex H2O ... H2O (see Ref. 44) 1 O 8.00 -0.125383238 0.000024317 -2.806317520 2 H 1.00 1.564675967 -0.000327152 -3.456092213 3 H 1.00 0.108277504 0.000162402 -0.996485953 4 O 8.00 0.127059008 -0.000020752 2.680817729 5 H 1.00 -0.849540417 1.430987886 3.222567840 6 H 1.00 -0.850013165 -1.430879716 3.222114367 Complex NH3 ... CH4 (see Ref. 44) 1 C 6.00 -0.000000191 0.006176865 -3.487552324 2 H 1.00 -0.000002496 1.450617178 -2.029427249 3 H 1.00 1.685143833 -1.144699841 -3.302193953 4 H 1.00 -1.685138476 -1.144705069 -3.302195121 5 H 1.00 -0.000000360 0.894100635 -5.338021388 6 N 7.00 -0.000000457 0.123425400 3.254610955 7 H 1.00 0.000001688 -0.161155163 5.146495308 8 H 1.00 1.511011697 -0.841461880 2.578550418 9 H 1.00 -1.511007253 -0.841465901 2.578549536 Complex NH3 ... H2O (see Ref. 44) 1 N 7.00 2.573538650 -0.357793187 0.235253896 2 H 1.00 3.189139614 1.240497491 1.085708134 3 H 1.00 3.124510980 -1.810620306 1.348533134 4 H 1.00 3.553981479 -0.514600771 -1.398096871 5 O 8.00 -2.894763746 0.544297818 -0.197536852 6 H 1.00 -3.617844774 -0.909763293 -0.998017282 7 H 1.00 -1.106472444 0.144669874 -0.104611459 Complex N2 ... N2 (see Ref. 46) 1 N1 7.00 0.000000000 8.881712818 0.000000000 2 N2 7.00 0.000000000 6.803014073 0.000000000 3 N3 7.00 -1.039349372 0.000000000 0.000000000 4 N4 7.00 1.039349372 0.000000000 0.000000000 Complex C2H2 ... C2H2 (PD) (see Ref. 17) 1 C1 6.00 1.818899059 0.000000000 -2.699936558 2 C2 6.00 4.091861478 0.000000000 -2.699936558 3 H1 1.00 -0.187611996 0.000000000 -2.699936558 4 H2 1.00 6.098372532 0.000000000 -2.699936558 5 C3 6.00 -4.091861478 0.000000000 2.699936558 6 C4 6.00 -1.818899059 0.000000000 2.699936558 7 H3 1.00 -6.098372532 0.000000000 2.699936558 8 H4 1.00 0.187611996 0.000000000 2.699936558 Complex C2H2 ... C2H2 (S) (see Ref. 17) 1 C1 6.00 -1.136481210 0.000000000 -3.906469909 2 C2 6.00 1.136481210 0.000000000 -3.906469909 3 H1 1.00 -3.142992264 0.000000000 -3.906469909 4 H2 1.00 3.142992264 0.000000000 -3.906469909 5 C3 6.00 0.000000000 -1.136481210 3.906469909 6 C4 6.00 0.000000000 1.136481210 3.906469909 7 H3 1.00 0.000000000 -3.142992264 3.906469909 8 H4 1.00 0.000000000 3.142992264 3.906469909 Complex C2H2 ... C2H2 (T) (see Ref. 17) 1 C1 6.00 -1.136481210 0.000000000 0.000000000 2 C2 6.00 1.136481210 0.000000000 0.000000000 3 H1 1.00 -3.142992264 0.000000000 0.000000000 4 H2 1.00 3.142992264 0.000000000 0.000000000 5 C3 6.00 0.000000000 0.000000000 7.126232292 6 C4 6.00 0.000000000 0.000000000 9.399194711 7 H3 1.00 0.000000000 0.000000000 5.119721237 8 H4 1.00 0.000000000 0.000000000 11.405705766 Complex C2H6 ... HCN (see Ref. 47) 1 C1 6.00 0.000000000 -0.378173327 3.164108291 2 C2 6.00 0.000000000 0.302471736 5.972769990 3 H3 1.00 0.000000000 1.320675240 1.986351438 4 H4 1.00 1.676783457 -1.489700039 2.682886972 5 H5 1.00 -1.676783457 -1.489700039 2.682886972 6 H6 1.00 0.000000000 -1.396005409 7.148076096 7 H7 1.00 1.669773748 1.414106611 6.465002242 8 H8 1.00 -1.669773748 1.414106611 6.465002242 9 H9 1.00 0.000000000 -0.293481781 -2.010402663 10 C10 6.00 0.000000000 -0.074401724 -4.018034953 11 N11 7.00 0.000000000 0.166136101 -6.218742726 Complex NCCN ... NCCN (see Ref. 48) 1 N1 7.00 -3.495520912 0.000000000 0.000000000 2 C1 6.00 -1.307595997 0.000000000 0.000000000 3 C2 6.00 1.307595997 0.000000000 0.000000000 4 N2 7.00 3.495520912 0.000000000 0.000000000 5 N3 7.00 0.000000000 5.858151007 0.000000000 6 C3 6.00 0.000000000 8.046075922 0.000000000 7 C4 6.00 0.000000000 10.661267916 0.000000000 8 N4 7.00 0.000000000 12.849192831 0.000000000 Complex P2 ... P2 (see Ref. 48) 1 P1 15.00 0.000000000 1.789854105 -4.062911183 2 P2 15.00 0.000000000 -1.789854105 -4.062911183 3 P3 15.00 1.789854105 0.000000000 4.062911183 4 P4 15.00 -1.789854105 0.000000000 4.062911183 Complex PCCP ... PCCP (see Ref. 48) 1 P1 15.00 -4.277905325 0.000000000 0.000000000 2 C1 6.00 -1.280856372 0.000000000 0.000000000 3 C2 6.00 1.280856372 0.000000000 0.000000000 4 P2 15.00 4.277905325 0.000000000 0.000000000 5 P3 15.00 -9.304576834 6.991986686 0.000000000 6 C3 6.00 -6.307527881 6.991986686 0.000000000 7 C4 6.00 -3.745815138 6.991986686 0.000000000 8 P4 15.00 -0.748766185 6.991986686 0.000000000 Complex He ... N2O (GM) (see Ref. 49) 1 N 7.00 0.000000000 0.451386594 0.183584374 2 N 7.00 0.000000000 0.281008850 2.309740438 3 O 8.00 0.000000000 0.630694406 -2.054010658 4 HE 2.00 0.000000000 -5.083989244 -0.514744049 Complex He ... N2O (LM) (see Ref. 49) 1 N1 7.00 0.000000000 0.000000000 0.000000000 2 N2 7.00 0.000000000 0.000000000 2.132971679 3 O1 8.00 0.000000000 0.000000000 4.377739556 4 HE 2.00 0.000000000 0.000000000 9.999162658 Complex He ... CO2 (GM) (see Ref. 49) 1 C1 6.00 0.000000000 0.000000000 0.000000000 2 O1 8.00 0.000000000 0.000000000 2.196717811 3 O2 8.00 0.000000000 0.000000000 -2.196717811 4 HE 2.00 5.669178394 0.000000000 0.000000000 Complex He ... CO2 (LM) (see Ref. 49) 1 C1 6.00 0.000000000 0.000000000 0.000000000 2 O1 8.00 0.000000000 0.000000000 2.196717811 3 O2 8.00 0.000000000 0.000000000 -2.196717811 4 HE 2.00 0.000000000 0.000000000 8.054868818 Complex Ar ... Ar (see Computational Details) 1 AR1 18.00 0.000000000 0.000000000 -3.779452263 2 AR2 18.00 0.000000000 0.000000000 3.779452263