B3lyp/a MP2/a B3lyp/b MP2/b ccsd(T)/b
// B3lyp /a //MP2/a //MP2/a
Struct No State Etot BSSE ZPE Etot BSSE ZPE Etot BSSE Etot BSSE Etot BSSE
AuHe42+ 1 2B1g -146.367 0.117 4.096 -145.969 1.972 3.898 -146.369 0.069 -145.982 2.955 -146.008 2.943
AuNe42+ 2 2B1g -650.587 0.574 1.893 -649.626 3.029 1.722 -650.631 0.377 -649.768 2.694 -649.798 2.671
AuAr42+ 3 2B1g -2245.123 0.398 1.603 -2242.663 4.098 1.864 -2245.111 0.430 -2242.765 3.812 -2242.863 0.000
AuXe42+ 4 2B1g -197.160 0.146 0.884 -196.440 8.980 1.167 -197.150 0.089 -1448.437 13.774 -196.503n 9.733n
AgHe42+ 5 2B1g -157.610 0.221 4.110 -157.021 0.639 3.424 -157.612 0.228 -157.033 0.846 -157.052 0.746
AgNe42+ 6 2B1g -661.834 1.054 1.957 -660.681 1.983 1.669 -661.878 0.288 -660.820 1.200 -660.850 1.127
AgAr42+ 7 2B1g -2256.347 0.092 1.574 -2253.687 2.451 1.825 -2256.359 0.301 -2253.788 1.511 -2253.888 1.317
CuHe42+ 8 2B1g -208.019 -0.284 4.751 -207.309 0.827 4.256 -208.021 0.196 -207.321 0.998 -207.328 0.926
CuNe42+ 9 2B1g -712.244 -0.101 2.216 -710.972 2.221 2.070 -712.288 -0.325 -711.114 1.421 -711.126 1.381
CuAr42+ 10 2B1g -2306.749 0.231 1.836 -2303.973 2.600 1.971 -2306.765 0.184 -2304.073 1.684 -2304.165 1.539
[Au2+]c -134.637 0.098 -134.331 1.729 -134.637 0.074 -134.331 2.885 -134.334 2.892
[Au2+]d -134.637 0.204 -134.331 1.414 -134.637 0.241 -134.331 2.030 -134.334 2.017
[Au2+]e -134.637 0.313 -134.331 1.905 -134.637 0.186 -134.331 3.056 -134.334 3.079
[Au2+]f -134.637 0.059 -134.331 1.301 -134.637 -0.031 -134.027 9.977 -134.334n 1.312n
[Ag2+]g -145.884 0.207 -145.391 0.430 -145.884 0.231 -145.391 0.787 -145.388 0.703
[Ag2+]h -145.884 0.695 -145.391 0.417 -145.884 0.172 -145.391 0.580 -145.388 0.517
[Ag2+]i -145.884 -0.131 -145.391 0.561 -145.884 0.215 -145.391 0.872 -145.388 0.779
[Cu2+]k -196.273 -0.294 -195.661 0.624 -196.273 0.197 -195.661 0.932 -195.643 0.876
[Cu2]l -196.273 -0.504 -195.661 0.624 -196.273 -0.475 -195.661 0.831 -195.643 0.803
[Cu2]m -196.273 0.065 -195.661 0.817 -196.273 0.116 -195.661 1.100 -195.643 1.048
[4He]c -11.658 0.019 -11.579 0.242 -11.660 -0.005 -11.589 0.071 -11.610 0.051
[4He]g -11.658 0.014 -11.579 0.209 -11.660 -0.003 -11.589 0.059 -11.610 0.043
[4He]k -11.658 0.010 -11.579 0.203 -11.659 -0.001 -11.589 0.066 -11.610 0.050
[4Ne]d -515.865 0.370 -515.224 1.615 -515.908 0.136 -515.364 0.664 -515.390 0.654
[4Ne]h -515.865 0.359 -515.224 1.566 -515.908 0.116 -515.365 0.620 -515.390 0.610
[4Ne]l -515.864 0.403 -515.224 1.596 -515.908 0.150 -515.364 0.590 -515.390 0.578
[4Ar]e -2110.251 0.085 -2108.098 2.193 -2110.237 0.243 -2108.197 0.756 -2108.301 0.631
[4Ar]i -2110.237 0.223 -2108.098 1.890 -2110.251 0.086 -2108.197 0.639 -2108.301 0.538
[4Ar]m -2110.234 0.166 -2108.096 1.783 -2110.247 0.069 -2108.195 0.585 -2108.299 0.491
[4Xe]f -62.150 0.087 -61.713 7.679 -62.143 0.120 -1314.087 3.79 -61.790n 8.421n