![]() |
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 > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
composite | G2 | 9.009 |
---|---|---|
G3 | 9.104 | |
G3B3 | 9.112 | |
G4 | 9.119 | |
CBS-Q | 9.071 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 9.223 | 8.550 | 9.212 | 8.563 | 9.280 | 9.277 | 8.517 | ||
density functional | BLYP | 8.983 | ||||||||
B1B95 | 8.958 | |||||||||
B3LYP | 9.609 | 9.119 | 9.619 | 9.162 | 9.627 | 9.613 | 9.169 | |||
B3LYPultrafine | 9.169 | |||||||||
B3PW91 | 9.176 | |||||||||
mPW1PW91 | 9.176 | |||||||||
M06-2X | 9.034 | |||||||||
PBEPBE | 9.074 | |||||||||
PBEPBEultrafine | 9.074 | |||||||||
PBE1PBE | 9.136 | |||||||||
HSEh1PBE | 9.145 | |||||||||
TPSSh | 9.093 | |||||||||
wB97X-D | 9.462 | 8.956 | 9.465 | 8.990 | 9.514 | 9.501 | 9.007 | |||
B97D3 | 9.012 | |||||||||
Moller Plesset perturbation | MP2 | 9.115 | 8.649 | 9.113 | 8.683 | 9.147 | 9.142 | 8.875 | ||
MP2=FULL | 8.878 | |||||||||
MP3 | 8.969 | |||||||||
MP3=FULL | 8.972 | |||||||||
MP4 | 8.870 | |||||||||
MP4=FULL | 8.874 | |||||||||
B2PLYP | 8.992 | |||||||||
B2PLYP=FULL | 8.993 | |||||||||
B2PLYP=FULLultrafine | 8.993 | |||||||||
Configuration interaction | CID | 8.874 | ||||||||
CISD | 8.854 | |||||||||
Quadratic configuration interaction | QCISD | 8.908 | ||||||||
QCISD(T) | 8.909 | |||||||||
QCISD(T)=FULL | 8.911 | |||||||||
Coupled Cluster | CCD | 8.953 | ||||||||
CCSD | 8.932 | |||||||||
CCSD=FULL | 8.934 | |||||||||
CCSD(T) | 8.916 | |||||||||
CCSD(T)=FULL | 8.919 |