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 | -32 |
---|---|---|
G3 | -44 | |
G3B3 | -50 | |
G4 | -46 | |
CBS-Q | -47 |
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 | -248 | -198 | -198 | -205 | -164 | -164 | -160 | -157 | -157 | -157 | -160 | -157 | -154 | -148 | -153 | -153 | -148 |
ROHF | -117 | -117 | -118 | -98 | -98 | -95 | -92 | -93 | -95 | -90 | -90 | -48 | -87 | -89 | -48 | |||
density functional | LSDA | -93 | -87 | -87 | -85 | -65 | -65 | -64 | -63 | -65 | -63 | -66 | -62 | -62 | -59 | -61 | ||
BLYP | -78 | -77 | -77 | -76 | -58 | -59 | -56 | -56 | -58 | -56 | -59 | -55 | -56 | |||||
B1B95 | -103 | -96 | -96 | -95 | -72 | -72 | -70 | -68 | -70 | -69 | -72 | -67 | -68 | -65 | -67 | |||
B3LYP | -97 | -90 | -90 | -89 | -68 | -68 | -66 | -65 | -66 | -66 | -68 | -64 | -64 | -64 | -62 | -64 | -63 | |
B3LYPultrafine | -90 | -68 | -69 | -66 | -65 | -68 | -64 | -64 | -62 | -64 | ||||||||
B3PW91 | -109 | -103 | -103 | -102 | -82 | -82 | -80 | -78 | -79 | -79 | -81 | -77 | -78 | |||||
mPW1PW91 | -117 | -109 | -109 | -109 | -87 | -88 | -85 | -83 | -84 | -84 | -87 | -82 | -83 | -80 | -82 | |||
M06-2X | -96 | -89 | -89 | -91 | -69 | -69 | -67 | -67 | -67 | -65 | -69 | -64 | -65 | -62 | -64 | |||
PBEPBE | -92 | -90 | -90 | -90 | -72 | -72 | -70 | -69 | -70 | -69 | -72 | -68 | -69 | -66 | -68 | |||
PBEPBEultrafine | -90 | -72 | -72 | -70 | -69 | -72 | -68 | -69 | -66 | -68 | ||||||||
PBE1PBE | -118 | -109 | -109 | -108 | -87 | -87 | -85 | -83 | -84 | -84 | -87 | -82 | -83 | -80 | -82 | |||
HSEh1PBE | -118 | -109 | -109 | -109 | -88 | -88 | -86 | -83 | -85 | -85 | -87 | -83 | -83 | -80 | -82 | |||
TPSSh | -100 | -100 | -101 | -83 | -83 | -81 | -79 | -83 | -79 | -80 | -77 | -79 | ||||||
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 | -25 | -46 | -46 | -35 | -19 | -14 | -14 | -9 | -17 | -10 | -6 | 10 | -5 | -4 | 12 | ||
MP2=FULL | -25 | -45 | -45 | -35 | -22 | -20 | -15 | -16 | -15 | -12 | -18 | -10 | -9 | 7 | -5 | -7 | 8 | |
ROMP2 | -125 | -110 | -110 | -111 | -78 | -77 | -73 | -71 | -70 | -9 | -73 | -69 | -72 | -65 | ||||
MP3 | -47 | -42 | -44 | -36 | -34 | |||||||||||||
MP3=FULL | -48 | -43 | -45 | -37 | -38 | |||||||||||||
MP4 | -57 | -26 | -18 | -21 | -15 | -11 | -11 | -10 | ||||||||||
MP4=FULL | -57 | -27 | -19 | -16 | -16 | -12 | -14 | |||||||||||
B2PLYP | -79 | -78 | -78 | -77 | -57 | -57 | -54 | -53 | -54 | -52 | -56 | -51 | -50 | -48 | -49 | |||
B2PLYP=FULL | -79 | -78 | -78 | -77 | -58 | -57 | -54 | -53 | -54 | -53 | -56 | -51 | -51 | -48 | -50 | |||
Configuration interaction | CID | -96 | -96 | -94 | -70 | -65 | ||||||||||||
CISD | -112 | -112 | -113 | -82 | -76 | |||||||||||||
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 | -110 | -110 | -111 | -76 | -73 | -70 | -69 | -68 | -65 | -70 | -65 | -62 | -62 | -61 | |||
QCISD(T) | -65 | -59 | -54 | -51 | -50 | -50 | ||||||||||||
QCISD(T)=FULL | -66 | -60 | -55 | -54 | -51 | -53 | ||||||||||||
Coupled Cluster | CCD | -73 | -73 | -69 | -43 | -41 | -38 | -38 | -36 | -32 | -40 | -32 | -30 | -28 | -29 | |||
CCSD | -75 | -69 | -64 | -61 | -60 | -60 | ||||||||||||
CCSD=FULL | -76 | -70 | -65 | -65 | -61 | -63 | ||||||||||||
CCSD(T) | -63 | -58 | -53 | -49 | -49 | -48 | ||||||||||||
CCSD(T)=FULL | -64 | -58 | -53 | -53 | -49 | -51 | ||||||||||||
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 | -190 | -150 | -202 | -156 | -205 | -206 | |||
density functional | B3LYP | -78 | -58 | -85 | -64 | -90 | -90 | |||
Moller Plesset perturbation | MP2 | -15 | -5 | -18 | -10 | -22 | -21 |
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