Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.447 | 0.546 | 0.277 | 0.191 | 0.023 | ||||
density functional | BLYP | 0.248 | ||||||||
B1B95 | 0.272 | |||||||||
B3LYP | 0.617 | 0.712 | 0.422 | 0.325 | 0.453 | |||||
B3LYPultrafine | 0.453 | |||||||||
B3PW91 | 0.490 | |||||||||
mPW1PW91 | 0.486 | |||||||||
M06-2X | 0.380 | |||||||||
PBEPBE | 0.381 | |||||||||
PBEPBEultrafine | 0.381 | |||||||||
PBE1PBE | 0.463 | |||||||||
HSEh1PBE | 0.465 | |||||||||
TPSSh | 0.426 | |||||||||
wB97X-D | 0.622 | 0.392 | 0.715 | 0.480 | 0.489 | 0.403 | 0.434 | |||
B97D3 | 0.335 | |||||||||
Moller Plesset perturbation | MP2 | -0.166 | -0.069 | -0.393 | -0.475 | 0.085 | ||||
MP2=FULL | 0.076 | |||||||||
MP3 | 0.164 | |||||||||
MP3=FULL | 0.156 | |||||||||
MP4 | 0.086 | |||||||||
MP4=FULL | 0.078 | |||||||||
B2PLYP | 0.275 | |||||||||
B2PLYP=FULL | 0.271 | |||||||||
B2PLYP=FULLultrafine | 0.271 | |||||||||
Configuration interaction | CID | 0.128 | ||||||||
CISD | 0.130 | |||||||||
Quadratic configuration interaction | QCISD | 0.185 | ||||||||
QCISD(T) | 0.140 | |||||||||
QCISD(T)=FULL | 0.131 | |||||||||
Coupled Cluster | CCD | 0.159 | ||||||||
CCSD | 0.187 | |||||||||
CCSD=FULL | 0.183 | |||||||||
CCSD(T) | 0.138 | |||||||||
CCSD(T)=FULL | 0.130 |