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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 | -2.101 |
---|---|---|
G3 | -0.262 | |
G3B3 | -0.496 | |
CBS-Q | -0.326 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -3.109 | -3.239 | -3.157 | ||||||
density functional | BLYP | -2.295 | ||||||||
B1B95 | -2.559 | |||||||||
B3LYP | -2.207 | -2.371 | -2.282 | |||||||
B3LYPultrafine | -2.282 | |||||||||
B3PW91 | -2.332 | |||||||||
mPW1PW91 | -2.386 | |||||||||
M06-2X | -2.440 | |||||||||
PBEPBE | -2.262 | |||||||||
PBEPBEultrafine | -2.261 | |||||||||
PBE1PBE | -2.404 | |||||||||
HSEh1PBE | -2.386 | |||||||||
TPSSh | -2.442 | |||||||||
wB97X-D | -2.524 | -2.681 | -2.601 | |||||||
B97D3 | -2.545 | |||||||||
Moller Plesset perturbation | MP2 | -2.765 | -2.820 | -2.642 | ||||||
MP2=FULL | -2.645 | |||||||||
MP3 | -2.718 | |||||||||
MP3=FULL | -2.722 | |||||||||
MP4=FULL | -2.641 | |||||||||
B2PLYP | -2.487 | |||||||||
B2PLYP=FULL | -2.489 | |||||||||
Configuration interaction | CID | -2.786 | ||||||||
CISD | -2.774 | |||||||||
Quadratic configuration interaction | QCISD | -2.693 | ||||||||
QCISD(T) | -2.641 | |||||||||
QCISD(T)=FULL | -2.645 | |||||||||
QCISD(TQ) | -2.644 | |||||||||
QCISD(TQ)=FULL | -2.648 | |||||||||
Coupled Cluster | CCD | -2.720 | ||||||||
CCSD | -2.696 | |||||||||
CCSD=FULL | -2.700 | |||||||||
CCSD(T) | -2.642 | |||||||||
CCSD(T)=FULL | -2.646 |