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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Ions > Electron Affinity > Calculated Electron affinity OR Calculated > Energy > Ion > Calculated Electron affinity |
composite | G2 | 3.989 |
---|---|---|
G3 | 0.183 | |
G3B3 | 0.164 | |
G4 | 0.131 | |
CBS-Q | 4.019 |
3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 3.786 | 3.674 | 3.895 | 3.905 | 3.905 | 4.061 | -0.428 | -0.428 | 3.906 | -2.650 | -0.485 | -0.382 | -0.328 | -0.295 | -0.280 | -0.269 | ||
density functional | LSDA | 0.630 | 0.630 | 0.556 | 0.573 | 0.573 | 0.622 | 0.638 | 0.638 | 0.593 | 0.585 | 0.660 | 0.634 | 0.631 | 0.660 | ||||
BLYP | -0.234 | -0.249 | -0.248 | -0.183 | -0.235 | 0.035 | -0.181 | -0.181 | -0.208 | -0.221 | -0.137 | ||||||||
B1B95 | -0.164 | -0.188 | -0.163 | -0.181 | 0.030 | -0.146 | -0.146 | -0.167 | -0.161 | -0.083 | 0.067 | 0.066 | -0.083 | ||||||
B3LYP | -0.090 | -0.086 | -0.105 | -0.087 | -0.087 | 0.140 | -0.037 | -0.037 | -0.061 | -1.960 | -0.072 | 0.003 | 0.061 | 0.163 | 0.159 | 0.176 | |||
B3LYPultrafine | -0.087 | ||||||||||||||||||
B3PW91 | 0.121 | 0.095 | 0.083 | 0.098 | 0.098 | 0.263 | 0.138 | 0.138 | 0.107 | 0.114 | 0.169 | ||||||||
mPW1PW91 | 0.141 | 0.091 | 0.079 | 0.121 | 0.121 | 0.286 | 0.163 | 0.139 | 0.105 | 0.113 | 0.170 | 0.170 | |||||||
M06-2X | -0.135 | -0.216 | |||||||||||||||||
PBEPBE | 0.061 | 0.022 | 0.037 | 0.046 | 0.046 | 0.254 | 0.091 | 0.091 | 0.058 | 0.065 | 0.128 | 0.128 | |||||||
PBE1PBE | 0.082 | ||||||||||||||||||
HSEh1PBE | 0.155 | 0.145 | 0.226 | ||||||||||||||||
TPSSh | 0.187 | 0.299 | 0.191 | 0.255 | |||||||||||||||
wB97X-D | 0.046 | -0.062 | 0.074 | -0.017 | -1.885 | 0.074 | 0.019 | 0.094 | |||||||||||
B97D3 | -0.016 | -0.019 | 0.121 | 0.023 | 0.122 | -1.887 | 0.061 | 0.146 | |||||||||||
3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | ||
Moller Plesset perturbation | MP2 | 3.684 | -0.366 | 3.802 | -0.328 | 3.793 | -0.128 | -0.221 | -0.296 | 3.743 | -2.749 | -0.365 | -0.166 | -0.073 | -0.068 | -0.001 | 0.030 | -0.166 | |
MP2=FULL | 3.683 | -0.370 | -0.672 | -0.376 | -0.376 | 3.993 | -0.311 | -0.311 | -0.226 | -0.365 | -0.179 | -0.106 | 0.003 | ||||||
MP3 | -0.326 | ||||||||||||||||||
MP3=FULL | -0.255 | -0.029 | |||||||||||||||||
MP4 | -0.780 | 3.721 | -0.210 | -0.053 | |||||||||||||||
B2PLYP | -0.221 | -0.076 | |||||||||||||||||
Configuration interaction | CID | -0.777 | -0.326 | -0.778 | -0.344 | -0.272 | |||||||||||||
CISD | -0.751 | -0.291 | -0.751 | -0.310 | -0.236 | ||||||||||||||
3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | ||
Quadratic configuration interaction | QCISD | 3.796 | -0.270 | -0.773 | 3.947 | -0.293 | -0.078 | -0.218 | -0.218 | -0.117 | -0.297 | -0.069 | -0.069 | ||||||
QCISD(T) | -0.247 | -0.252 | -0.013 | 0.061 | 0.135 | ||||||||||||||
Coupled Cluster | CCD | -0.807 | -0.321 | -0.809 | 3.947 | -0.343 | -0.127 | -0.271 | -0.271 | -0.166 | -0.347 | -0.123 | -0.046 | 0.019 | |||||
CCSD | 3.954 | ||||||||||||||||||
CCSD(T) | -0.255 | -0.017 | 0.058 | 0.131 | -0.017 | ||||||||||||||
3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -0.512 | -0.442 | -0.443 | -0.370 | -0.582 | -2.734 | -0.714 | ||
density functional | B3LYP | 0.003 | 0.020 | 0.050 | 0.068 | -0.042 | -1.764 | -0.136 | ||
PBEPBE | 0.088 | |||||||||
Moller Plesset perturbation | MP2 | -0.597 | -0.324 | -0.498 | -0.225 | -0.734 | -2.783 | -0.339 |