![]() |
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 | 0.720 |
---|---|---|
G3 | 0.687 | |
G3B3 | 0.683 | |
G4 | 0.732 | |
CBS-Q | 0.599 |
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -5.138 | -1.338 | -1.338 | -1.543 | -1.543 | -1.546 | -0.573 | -0.828 | -0.836 | -1.521 | -0.671 | -0.939 | -0.704 | -0.639 | -0.487 | -0.489 | -0.488 | -0.704 | -0.485 | |
density functional | LSDA | -3.451 | 0.185 | 0.185 | -0.007 | -0.001 | -0.003 | 0.947 | 0.695 | 0.693 | 0.025 | 0.562 | 0.817 | 1.040 | 0.817 | ||||||
BLYP | -3.895 | -0.428 | -0.428 | -0.629 | -0.632 | -0.635 | 0.373 | 0.062 | 0.058 | -0.598 | -0.069 | 0.201 | |||||||||
B1B95 | -3.911 | -0.418 | -0.418 | -0.601 | -0.595 | -0.590 | 0.309 | 0.029 | 0.044 | -0.578 | -0.057 | 0.154 | 0.389 | 0.380 | 0.154 | ||||||
B3LYP | -3.779 | -0.290 | -0.290 | -0.491 | -0.492 | -0.495 | 0.454 | 0.188 | 0.183 | -0.461 | 0.311 | 0.066 | 0.316 | 0.375 | 0.552 | 0.544 | 0.547 | 0.316 | |||
B3LYPultrafine | -0.492 | 0.544 | |||||||||||||||||||
B3PW91 | -3.851 | -0.283 | -0.283 | -0.481 | -0.479 | 0.378 | 0.162 | 0.158 | -0.456 | 0.054 | 0.271 | ||||||||||
mPW1PW91 | -3.908 | -0.311 | -0.326 | -0.527 | -0.509 | -0.511 | 0.350 | 0.132 | 0.114 | -0.503 | 0.011 | 0.228 | 0.228 | ||||||||
M06-2X | -0.349 | -0.540 | |||||||||||||||||||
PBEPBE | -3.890 | -0.319 | -0.319 | -0.518 | -0.515 | -0.517 | 0.415 | 0.145 | 0.142 | -0.494 | 0.029 | 0.267 | 0.267 | ||||||||
PBE1PBE | -0.535 | ||||||||||||||||||||
HSEh1PBE | -0.345 | -0.541 | 0.228 | ||||||||||||||||||
TPSSh | -0.453 | 0.388 | -0.434 | 0.279 | |||||||||||||||||
wB97X-D | -0.284 | -0.472 | 0.426 | 0.175 | 0.312 | 0.426 | 0.295 | 0.498 | |||||||||||||
B97D3 | -0.070 | -0.304 | 0.673 | 0.384 | 0.735 | 0.538 | 0.519 | 0.764 | |||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -4.829 | -0.985 | -0.985 | -1.168 | -1.039 | -1.022 | -0.038 | -0.241 | -0.221 | -0.806 | -0.243 | -0.340 | 0.001 | 0.093 | 0.205 | 0.271 | 0.295 | 0.001 | ||
MP2=FULL | -4.826 | -0.981 | -0.982 | -1.164 | -1.038 | -1.021 | -0.036 | -0.234 | -0.216 | -0.806 | -0.338 | -0.005 | 0.093 | 0.206 | 0.294 | -0.005 | |||||
MP3 | -0.866 | ||||||||||||||||||||
MP3=FULL | -0.866 | 0.116 | |||||||||||||||||||
MP4 | -0.760 | -0.778 | 0.047 | 0.259 | |||||||||||||||||
B2PLYP | -0.704 | 0.178 | |||||||||||||||||||
Configuration interaction | CID | -0.743 | -0.743 | -0.908 | -0.776 | -0.002 | |||||||||||||||
CISD | -0.737 | -0.902 | -0.766 | 0.006 | |||||||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | -0.694 | -0.857 | -0.713 | -0.690 | 0.210 | 0.063 | 0.088 | -0.464 | -0.015 | 0.286 | 0.286 | |||||||||
QCISD(T) | -0.697 | 0.006 | 0.316 | 0.532 | 0.557 | ||||||||||||||||
Coupled Cluster | CCD | -0.703 | -0.703 | -0.866 | -0.727 | -0.710 | 0.197 | 0.051 | 0.071 | -0.476 | -0.030 | 0.272 | 0.497 | 0.515 | |||||||
CCSD(T) | -0.697 | 0.006 | 0.315 | 0.385 | 0.532 | 0.557 | 0.563 | 0.315 | |||||||||||||
CCSD(T)=FULL | -0.697 | 0.382 | 0.560 | ||||||||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -0.901 | -0.921 | -0.731 | -0.712 | -0.891 | -0.247 | -0.684 | ||
density functional | B3LYP | 0.065 | 0.054 | 0.215 | 0.231 | 0.106 | 0.781 | 0.306 | ||
PBEPBE | 0.250 | |||||||||
Moller Plesset perturbation | MP2 | -0.533 | -0.376 | -0.328 | -0.144 | -0.526 | 0.148 | -0.033 |