|
|
|
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
|