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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 | G3 | 0.883 |
---|---|---|
G4 | 0.918 | |
CBS-Q | 0.812 |
STO-3G | 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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -5.400 | -1.502 | -1.502 | -1.459 | -1.277 | -1.271 | -0.930 | -0.937 | -1.241 | -0.746 | -0.971 | -0.794 | -0.710 | -0.560 | -0.618 | -0.606 | ||
ROHF | -0.829 | -0.823 | -0.210 | -0.500 | -0.525 | -0.373 | |||||||||||||
density functional | LSDA | -2.546 | 0.687 | 0.687 | 0.766 | 0.886 | 0.897 | 1.651 | 1.312 | 1.309 | 0.938 | 1.190 | 1.462 | 1.703 | |||||
BLYP | -3.115 | -0.131 | -0.131 | -0.052 | 0.051 | 0.059 | 0.901 | 0.475 | 0.471 | 0.091 | 0.364 | 0.634 | |||||||
B1B95 | -3.158 | -0.042 | -0.042 | 0.015 | 0.188 | 0.151 | 0.827 | 0.335 | 0.492 | 0.181 | 0.429 | 0.675 | 0.925 | ||||||
B3LYP | -3.120 | -0.012 | -0.012 | 0.061 | 0.174 | 0.182 | 0.941 | 0.569 | 0.564 | 0.211 | 0.476 | 0.717 | 0.990 | 0.954 | |||||
B3LYPultrafine | 0.174 | 0.954 | |||||||||||||||||
B3PW91 | -3.118 | 0.078 | 0.078 | 0.111 | 0.228 | 0.237 | 0.886 | 0.589 | 0.584 | 0.256 | 0.507 | 0.707 | |||||||
mPW1PW91 | -3.214 | 0.053 | 0.022 | 0.052 | 0.201 | 0.209 | 0.861 | 0.556 | 0.499 | 0.195 | 0.481 | 0.673 | |||||||
M06-2X | 0.098 | ||||||||||||||||||
PBEPBE | -3.057 | 0.068 | 0.219 | 0.227 | 0.981 | 0.606 | 0.602 | 0.251 | 0.513 | 0.746 | |||||||||
TPSSh | 0.141 | 0.806 | 0.159 | 0.607 | |||||||||||||||
wB97X-D | 0.004 | 0.185 | 0.862 | 0.547 | 0.747 | 0.862 | 0.667 | 0.863 | |||||||||||
B97D3 | 0.026 | 0.165 | 0.916 | 0.546 | 0.921 | 0.775 | 0.675 | 0.918 | |||||||||||
STO-3G | 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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -0.377 | -0.377 | -0.169 | 0.066 | 0.142 | 0.540 | 0.615 | 0.381 | 0.593 | 0.957 | 1.295 | |||||||
MP2=FULL | -0.375 | 0.060 | 0.134 | 0.949 | 0.539 | 0.612 | 0.589 | ||||||||||||
MP3 | -0.116 | ||||||||||||||||||
MP3=FULL | -0.123 | ||||||||||||||||||
MP4 | 0.025 | ||||||||||||||||||
B2PLYP | 0.650 | ||||||||||||||||||
Configuration interaction | CID | -0.401 | |||||||||||||||||
CISD | -0.457 | ||||||||||||||||||
STO-3G | 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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | -0.872 | -0.376 | -0.304 | 0.436 | 0.086 | 0.162 | 0.126 | |||||||||||
Coupled Cluster | CCD | -0.169 | |||||||||||||||||
CCSD(T) | -0.312 | ||||||||||||||||||
STO-3G | 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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -1.013 | -0.806 | -0.965 | -0.767 | -1.040 | -1.038 | -0.703 | ||
density functional | B3LYP | 0.523 | 0.636 | 0.607 | 0.706 | 0.491 | 0.491 | 0.825 | ||
PBEPBE | 0.850 | |||||||||
Moller Plesset perturbation | MP2 | 0.464 | 0.667 | 0.518 | 0.699 | 0.389 | 0.393 | 1.111 |