![]() |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Energy > Excited State > Singlet triplet gap |
composite | G2 | -36 |
---|---|---|
G3 | -41 | |
G3B3 | -40 | |
G4 | -40 | |
CBS-Q | -43 |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -213 | -186 | -177 | -191 | -181 | -181 | -181 | -179 | -179 | -184 | -181 | -185 | -185 | -185 | -188 | -186 | -185 |
density functional | LSDA | -46 | -40 | -52 | -43 | -43 | -44 | -41 | -41 | -43 | -43 | -47 | -43 | -49 | -44 | |||
BLYP | -77 | -66 | -60 | -71 | -64 | -64 | -61 | -61 | -65 | -63 | -67 | -64 | ||||||
B1B95 | -83 | -68 | -81 | -71 | -71 | -71 | -69 | -69 | -71 | -71 | -75 | -71 | -76 | -72 | ||||
B3LYP | -90 | -82 | -75 | -86 | -79 | -79 | -79 | -76 | -76 | -80 | -79 | -82 | -79 | -79 | -84 | -80 | -79 | |
B3LYPultrafine | -82 | -79 | -79 | -79 | -76 | -79 | -82 | -79 | -84 | -80 | ||||||||
B3PW91 | -92 | -85 | -78 | -89 | -82 | -82 | -82 | -80 | -80 | -83 | -82 | -86 | -83 | |||||
mPW1PW91 | -98 | -90 | -83 | -95 | -87 | -87 | -87 | -85 | -85 | -88 | -87 | -91 | -89 | -93 | -89 | |||
M06-2X | -95 | -86 | 7623 | -86 | -75 | -75 | -75 | -73 | -73 | -74 | -75 | -77 | -73 | -79 | -74 | |||
PBEPBE | -71 | -67 | -60 | -72 | -64 | -64 | -65 | -63 | -63 | -66 | -64 | -68 | -66 | -70 | -66 | |||
PBEPBEultrafine | -67 | -64 | -64 | -65 | -63 | -64 | -68 | -66 | -70 | -66 | ||||||||
PBE1PBE | -98 | -82 | -94 | -86 | -86 | -86 | -84 | -84 | -87 | -86 | -90 | -88 | -92 | -88 | ||||
HSEh1PBE | -97 | -88 | -81 | -93 | -85 | -85 | -85 | -83 | -83 | -86 | -85 | -89 | -87 | -91 | -87 | |||
TPSSh | -83 | -77 | -86 | -79 | -79 | -79 | -77 | -79 | -83 | -81 | -85 | -82 | ||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
Moller Plesset perturbation | MP2 | -64 | -56 | -48 | -62 | -53 | -53 | -54 | -50 | -50 | -47 | -54 | -57 | -47 | -42 | -57 | -47 | -41 |
MP2=FULL | -63 | -55 | -46 | -62 | -51 | -51 | -52 | -48 | -48 | -43 | -52 | -55 | -43 | -32 | -55 | -41 | -30 | |
MP3 | -78 | -79 | -79 | -82 | -74 | |||||||||||||
MP3=FULL | -77 | -77 | -79 | -82 | -71 | |||||||||||||
MP4 | -41 | -45 | -42 | -46 | -50 | -42 | -52 | -42 | ||||||||||
MP4=FULL | -41 | -43 | -41 | -49 | -40 | -51 | -39 | |||||||||||
B2PLYP | -73 | -64 | -60 | -70 | -64 | -64 | -65 | -62 | -62 | -63 | -64 | -68 | -63 | -69 | -64 | |||
B2PLYP=FULL | -73 | -64 | -59 | -69 | -64 | -64 | -64 | -61 | -61 | -62 | -64 | -67 | -62 | -69 | -62 | |||
Configuration interaction | CID | -95 | -93 | -100 | -97 | -95 | ||||||||||||
CISD | -86 | -88 | -91 | -93 | -91 | |||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
Quadratic configuration interaction | QCISD | -53 | -59 | -57 | -63 | -63 | -64 | -61 | -61 | -66 | -65 | -69 | -66 | -71 | -67 | |||
QCISD(T) | -49 | -50 | -53 | -48 | -55 | -48 | ||||||||||||
QCISD(T)=FULL | -49 | -50 | -53 | -47 | -40 | -54 | -46 | -39 | ||||||||||
QCISD(TQ) | -55 | -56 | -58 | -52 | -49 | -60 | -52 | -49 | ||||||||||
QCISD(TQ)=FULL | -54 | -42 | -59 | -50 | ||||||||||||||
Coupled Cluster | CCD | -77 | -73 | -83 | -77 | -77 | -78 | -75 | -75 | -75 | -79 | -83 | -76 | -84 | -76 | |||
CCSD | -71 | -73 | -77 | -72 | -70 | -79 | -72 | -69 | ||||||||||
CCSD=FULL | -71 | -74 | -76 | -71 | -65 | -78 | -70 | -64 | ||||||||||
CCSD(T) | -53 | -54 | -58 | -52 | -49 | -59 | -52 | -48 | ||||||||||
CCSD(T)=FULL | -53 | -54 | -57 | -50 | -43 | -59 | -49 | -42 | ||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -196 | -188 | -194 | -187 | -194 | -188 | |||
density functional | B3LYP | -92 | -87 | -91 | -87 | -91 | -83 | |||
Moller Plesset perturbation | MP2 | -70 | -64 | -65 | -59 | -62 | -59 |
Browse | |
---|---|
Previous | Next |