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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 |
semi-empirical | AM1 | |
---|---|---|
PM3 | ||
PM6 | ||
composite | G2 | 3.478 |
G3 | 3.388 | |
G3B3 | 3.401 | |
G3MP2 | 3.420 | |
G4 | 3.395 | |
CBS-Q | 3.570 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2.334 | 2.334 | 1.974 | 2.463 | 2.144 | 2.257 | |||
ROHF | 2.273 | 2.389 | ||||||||
density functional | LSDA | 3.973 | ||||||||
BLYP | 2.999 | 3.180 | ||||||||
B1B95 | 3.072 | 3.216 | ||||||||
B3LYP | 3.300 | 3.300 | 2.903 | 3.538 | 3.192 | 3.352 | ||||
B3LYPultrafine | 3.192 | 3.352 | ||||||||
B3PW91 | 3.218 | 3.355 | ||||||||
mPW1PW91 | 3.177 | 3.312 | ||||||||
M06-2X | 3.135 | 3.283 | ||||||||
PBEPBE | 3.118 | 3.283 | ||||||||
PBEPBEultrafine | 3.118 | 3.283 | ||||||||
PBE1PBE | 3.147 | 3.288 | ||||||||
HSEh1PBE | 3.157 | 3.300 | ||||||||
TPSSh | 3.169 | 3.303 | ||||||||
wB97X-D | 3.327 | 3.327 | 2.993 | 3.511 | 3.170 | 3.312 | ||||
B97D3 | 3.092 | 3.248 | ||||||||
Moller Plesset perturbation | MP2 | 2.645 | 2.645 | 2.158 | 2.786 | 3.101 | 3.240 | |||
MP2=FULL | 3.098 | 3.233 | ||||||||
ROMP2 | 3.076 | 3.213 | ||||||||
MP3 | 3.007 | 3.137 | ||||||||
MP3=FULL | 3.000 | 3.125 | ||||||||
MP4 | 3.026 | 3.160 | ||||||||
MP4=FULL | 3.022 | 3.155 | ||||||||
B2PLYP | 3.096 | 3.247 | ||||||||
B2PLYP=FULL | 3.095 | 3.245 | ||||||||
B2PLYP=FULLultrafine | 3.095 | 3.245 | ||||||||
Configuration interaction | CID | 2.874 | 2.981 | |||||||
CISD | 2.865 | 2.973 | ||||||||
Quadratic configuration interaction | QCISD | 2.964 | 3.090 | |||||||
QCISD(T) | 3.006 | 3.137 | ||||||||
QCISD(T)=FULL | 3.001 | 3.129 | ||||||||
Coupled Cluster | CCD | 2.975 | 3.101 | |||||||
CCSD | 2.966 | 3.092 | ||||||||
CCSD=FULL | 2.959 | 3.081 | ||||||||
CCSD(T) | 3.007 | 3.138 | ||||||||
CCSD(T)=FULL | 3.002 | 3.130 |