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 |
semi-empirical | PM3 | |
---|---|---|
composite | G2 | -28 |
G3 | -40 | |
G3B3 | -40 | |
G4 | -36 | |
CBS-Q | -34 |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -168 | -150 | -150 | -153 | -129 | -129 | -124 | -121 | -122 | -123 | -123 | -120 | -119 | -118 | -115 | -117 | -118 | -119 | -120 | -119 | -117 | |
density functional | LSDA | -86 | -82 | -82 | -87 | -64 | -64 | -61 | -58 | -60 | -56 | -61 | -58 | -56 | -53 | -54 | -56 | ||||||
BLYP | -65 | -65 | -65 | -70 | -51 | -51 | -48 | -46 | -47 | -44 | -48 | -46 | -44 | -44 | |||||||||
B1B95 | -81 | -80 | -80 | -85 | -63 | -63 | -60 | -67 | -58 | -56 | -60 | -56 | -56 | -53 | -54 | -56 | |||||||
B3LYP | -76 | -73 | -73 | -78 | -57 | -57 | -54 | -51 | -53 | -50 | -53 | -52 | -49 | -48 | -47 | -47 | -47 | -49 | -51 | -49 | |||
B3LYPultrafine | -57 | -53 | -52 | -49 | -47 | -47 | |||||||||||||||||
B3PW91 | -97 | -94 | -94 | -99 | -78 | -78 | -75 | -72 | -73 | -71 | -74 | -71 | -70 | -70 | |||||||||
mPW1PW91 | -103 | -98 | -99 | -104 | -81 | -81 | -78 | -75 | -78 | -76 | -79 | -74 | -73 | -71 | -73 | -73 | |||||||
M06-2X | -88 | -86 | -86 | -88 | -65 | -66 | -63 | -61 | -62 | -58 | -63 | -59 | -57 | -56 | -56 | ||||||||
PBEPBE | -90 | -88 | -88 | -94 | -74 | -74 | -72 | -69 | -70 | -67 | -71 | -68 | -67 | -64 | -65 | -67 | |||||||
PBEPBEultrafine | -74 | -71 | -68 | -67 | -64 | -65 | |||||||||||||||||
PBE1PBE | -104 | -99 | -99 | -104 | -83 | -83 | -79 | -76 | -77 | -76 | -79 | -76 | -74 | -71 | -72 | ||||||||
HSEh1PBE | -103 | -99 | -99 | -104 | -83 | -82 | -79 | -76 | -77 | -75 | -79 | -76 | -74 | -71 | -72 | ||||||||
TPSSh | -96 | -96 | -102 | -83 | -83 | -81 | -77 | -77 | -80 | -56 | -76 | -74 | -75 | ||||||||||
wB97X-D | -81 | -61 | -58 | -54 | -56 | -58 | -51 | -50 | |||||||||||||||
B97D3 | -75 | -60 | -56 | -53 | -49 | -55 | -51 | -50 | |||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -133 | -118 | -118 | -120 | -87 | -84 | -79 | -78 | -75 | -71 | -76 | -74 | -64 | -60 | -66 | -61 | -58 | -64 | -74 | -64 | ||
MP2=FULL | -133 | -117 | -117 | -120 | -88 | -85 | -79 | -78 | -76 | -71 | -77 | -74 | -66 | -61 | -66 | -62 | -59 | -74 | -64 | ||||
MP3 | -77 | -73 | -66 | -63 | -54 | ||||||||||||||||||
MP3=FULL | -77 | -69 | -67 | -63 | -56 | ||||||||||||||||||
MP4 | -103 | -71 | -59 | -61 | -57 | -49 | -50 | -46 | |||||||||||||||
MP4=FULL | -103 | -72 | -60 | -58 | -52 | -50 | -48 | ||||||||||||||||
Configuration interaction | CID | -104 | -104 | -106 | -74 | -66 | |||||||||||||||||
CISD | -103 | -103 | -106 | -73 | -66 | ||||||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | -98 | -631 | -101 | -67 | -64 | -60 | -59 | -56 | -51 | -58 | -54 | -47 | -47 | -45 | -47 | |||||||
QCISD(T) | -64 | -54 | -50 | -43 | -44 | -41 | -43 | ||||||||||||||||
Coupled Cluster | CCD | -99 | -99 | -101 | -68 | -64 | -60 | -59 | -56 | -50 | -58 | -54 | -46 | -47 | -44 | -46 | -53 | -46 | |||||
CCSD | -67 | -58 | -54 | -47 | -44 | -47 | -45 | -44 | |||||||||||||||
CCSD=FULL | -68 | -59 | -54 | -50 | -46 | -48 | -47 | -46 | |||||||||||||||
CCSD(T) | -64 | -54 | -50 | -43 | -40 | -44 | -41 | -40 | -43 | -50 | -43 | ||||||||||||
CCSD(T)=FULL | -1552 | -55 | -51 | -46 | -42 | -44 | -42 | -18 | -50 | -44 | |||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -140 | -117 | -144 | -121 | -147 | -147 | -119 | ||
density functional | B3LYP | -72 | -53 | -73 | -54 | -78 | -78 | -49 | ||
PBEPBE | -67 | |||||||||
Moller Plesset perturbation | MP2 | -107 | -77 | -108 | -77 | -113 | -113 | -64 |
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