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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 | 1.533 |
---|---|---|
G3 | 1.598 | |
G3B3 | 1.537 | |
G4 | 1.509 | |
CBS-Q | 1.587 |
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 | -4.417 | 1.277 | 1.011 | 1.380 | 1.139 | 1.139 | 1.348 | 1.343 | 1.343 | 1.058 | 1.151 | 0.934 | 1.098 | 1.190 | 1.338 | 1.283 | 1.266 | 1.283 | |
density functional | LSDA | -4.193 | 7.763 | 1.673 | 2.222 | 1.846 | 1.846 | 2.157 | 2.156 | 2.156 | 1.764 | 1.637 | 1.888 | 2.149 | 2.104 | |||||
BLYP | -4.830 | 1.434 | 0.966 | 1.528 | 1.163 | 1.163 | 1.543 | 1.518 | 1.518 | 1.087 | 0.939 | 1.205 | ||||||||
B1B95 | -4.416 | 1.189 | 1.791 | 1.357 | 1.338 | 1.602 | 1.583 | 1.583 | 1.241 | 1.144 | 1.327 | 1.600 | 1.541 | |||||||
B3LYP | -4.430 | 1.796 | 1.267 | 1.876 | 1.448 | 1.448 | 1.762 | 1.748 | 1.748 | 1.355 | 1.537 | 1.231 | 1.453 | 1.557 | 1.743 | 1.686 | 1.666 | |||
B3LYPultrafine | 1.449 | 1.687 | ||||||||||||||||||
B3PW91 | -4.296 | 1.962 | 1.428 | 1.996 | 1.564 | 1.564 | 1.799 | 1.790 | 1.790 | 1.464 | 1.377 | 1.542 | ||||||||
mPW1PW91 | -4.268 | 2.019 | 1.441 | 2.023 | 1.604 | 1.604 | 1.840 | 1.820 | 1.792 | 1.471 | 1.416 | 1.571 | ||||||||
M06-2X | 1.304 | 1.466 | ||||||||||||||||||
PBEPBE | -4.632 | 1.697 | 1.222 | 1.757 | 1.386 | 1.386 | 1.694 | 1.673 | 1.673 | 1.302 | 1.181 | 1.393 | ||||||||
PBE1PBE | 1.555 | |||||||||||||||||||
HSEh1PBE | 0.850 | 1.503 | 1.788 | 1.473 | ||||||||||||||||
TPSSh | 1.507 | 1.742 | 1.408 | 1.482 | ||||||||||||||||
wB97X-D | 1.384 | 1.547 | 1.792 | 1.770 | 1.594 | 0.690 | 1.509 | 1.696 | ||||||||||||
B97D3 | 1.702 | 1.354 | 1.656 | 1.633 | 1.561 | 1.448 | 1.377 | 1.602 | ||||||||||||
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 | -5.840 | 1.713 | 0.969 | 1.845 | 0.950 | 1.226 | 1.521 | 1.221 | 1.460 | 1.197 | 1.319 | 1.132 | 1.482 | 1.465 | 1.521 | 1.782 | 1.598 | ||
MP2=FULL | -5.857 | 1.717 | 0.774 | 1.149 | 1.211 | 1.211 | 1.506 | 1.454 | 1.454 | 1.186 | 1.121 | 1.260 | 1.454 | 1.587 | ||||||
MP3 | 1.202 | |||||||||||||||||||
MP3=FULL | 1.023 | |||||||||||||||||||
MP4 | 1.139 | 1.111 | ||||||||||||||||||
B2PLYP | 1.190 | 1.301 | ||||||||||||||||||
Configuration interaction | CID | 1.617 | 0.951 | 1.460 | 1.195 | 1.416 | ||||||||||||||
CISD | 0.918 | 1.435 | 1.125 | 1.319 | ||||||||||||||||
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 | 1.172 | 0.728 | 1.321 | 0.937 | 0.928 | 1.236 | 1.198 | 1.206 | 1.229 | 0.861 | 1.316 | ||||||||
QCISD(T) | 0.847 | 0.748 | 1.235 | 1.470 | 1.550 | |||||||||||||||
Coupled Cluster | CCD | 1.632 | 0.857 | 1.370 | 1.183 | 1.023 | 1.308 | 1.416 | 1.289 | 1.286 | 0.921 | 1.364 | 1.572 | 1.635 | ||||||
CCSD | 0.937 | |||||||||||||||||||
CCSD(T) | 0.758 | 1.271 | 1.508 | 1.559 | ||||||||||||||||
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 | 1.416 | 1.180 | 1.464 | 1.229 | 1.229 | 1.152 | 1.091 | ||
density functional | B3LYP | 2.028 | 1.571 | 2.029 | 1.581 | 1.831 | 1.714 | 1.435 | ||
PBEPBE | 1.377 | |||||||||
Moller Plesset perturbation | MP2 | 1.871 | 1.477 | 1.975 | 1.503 | 1.591 | 1.578 | 1.285 |