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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 | 1.936 |
---|---|---|
G3B3 | 1.963 | |
G4 | 1.981 | |
CBS-Q | 2.018 |
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 | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -2.635 | 1.184 | 0.599 | 1.472 | 0.846 | 0.846 | 1.226 | 1.130 | 1.130 | 0.727 | 1.127 | 0.911 | 1.085 | 1.148 | 1.261 | 1.199 | 1.191 | 1.199 | |
density functional | LSDA | -1.838 | 2.199 | 1.874 | 1.874 | 2.348 | 2.248 | 2.248 | 1.805 | 1.921 | 2.270 | 2.398 | ||||||||
BLYP | -2.589 | 0.839 | 1.437 | 1.128 | 1.128 | 1.704 | 1.535 | 1.535 | 1.058 | 1.176 | 1.564 | |||||||||
B1B95 | -2.124 | 1.060 | 1.746 | 1.317 | 1.317 | 1.734 | 1.617 | 1.617 | 1.239 | 1.376 | 1.617 | 1.777 | 1.738 | |||||||
B3LYP | -2.187 | 1.459 | 1.140 | 1.785 | 1.412 | 1.412 | 1.904 | 1.777 | 1.777 | 1.331 | 1.800 | 1.464 | 1.789 | 1.859 | 1.952 | 1.925 | 1.918 | |||
B3LYPultrafine | 1.412 | 1.926 | ||||||||||||||||||
B3PW91 | -2.085 | 1.585 | 1.228 | 1.882 | 1.472 | 1.472 | 1.869 | 1.774 | 1.774 | 1.384 | 1.534 | 1.774 | ||||||||
mPW1PW91 | -2.072 | 1.600 | 1.220 | 1.890 | 1.458 | 1.458 | 1.862 | 1.751 | 1.751 | 1.368 | 1.522 | 1.750 | ||||||||
M06-2X | 1.353 | 1.646 | 2.043 | |||||||||||||||||
PBEPBE | -2.405 | 1.314 | 1.011 | 1.625 | 1.269 | 1.269 | 1.763 | 1.614 | 1.614 | 1.192 | 1.325 | 1.633 | ||||||||
PBE1PBE | 1.422 | |||||||||||||||||||
HSEh1PBE | 1.549 | 1.411 | 1.828 | 1.727 | ||||||||||||||||
TPSSh | 1.400 | 1.802 | 1.313 | 1.704 | ||||||||||||||||
wB97X-D | 1.243 | 1.463 | 1.872 | 1.765 | 1.785 | -116.470 | 1.763 | 1.870 | ||||||||||||
B97D3 | 1.206 | 1.218 | 1.719 | 1.594 | 1.748 | 1.620 | 1.610 | 1.741 | ||||||||||||
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 | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.733 | 0.776 | 1.099 | 1.072 | 1.072 | 1.521 | 1.397 | 1.397 | 1.191 | 1.368 | 1.048 | 1.686 | |||||||
MP2=FULL | 0.731 | 0.772 | 1.091 | 1.072 | 1.072 | 1.521 | 1.416 | 1.416 | 1.176 | 1.045 | ||||||||||
MP3=FULL | 1.117 | 1.546 | ||||||||||||||||||
MP4 | 0.862 | 1.063 | 1.390 | 1.611 | ||||||||||||||||
B2PLYP | 1.243 | 1.653 | ||||||||||||||||||
Configuration interaction | CID | 0.963 | 0.801 | 1.310 | 1.087 | 1.395 | ||||||||||||||
CISD | 0.951 | 0.786 | 1.298 | 1.071 | 1.378 | |||||||||||||||
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 | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.900 | 0.818 | 1.257 | 1.114 | 1.114 | 1.553 | 1.437 | 1.437 | 1.244 | 1.095 | 1.624 | ||||||||
QCISD(T) | 1.072 | 1.047 | 1.611 | 1.712 | ||||||||||||||||
Coupled Cluster | CCD | 0.919 | 0.845 | 1.275 | 1.141 | 1.141 | 1.572 | 1.465 | 1.465 | 1.273 | 1.121 | 1.656 | 1.731 | |||||||
CCSD | 1.120 | |||||||||||||||||||
CCSD(T) | 1.051 | 1.615 | 1.714 | |||||||||||||||||
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 | aug-cc-pVQZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.586 | 1.586 | 1.503 | 1.628 | 1.066 | ||||
density functional | B3LYP | 2.068 | 2.068 | 1.917 | 2.142 | 1.769 | ||||
PBEPBE | 1.614 | |||||||||
Moller Plesset perturbation | MP2 | 1.302 | 1.302 | 1.073 | 1.355 | 1.576 |