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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 | G1 | -18 |
---|---|---|
G2MP2 | -18 | |
G2 | -23 | |
G3 | -43 | |
G3B3 | -45 | |
G4 | -40 | |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -459 | -347 | -347 | -353 | -687 | -348 | -338 | -339 | -339 | -343 | -341 | -331 | -337 | -339 | -330 | -337 | -338 | -662 | -661 | |
density functional | LSDA | -156 | -107 | -107 | -106 | -101 | -101 | -98 | -103 | -103 | -99 | -103 | -96 | -101 | -97 | -101 | -415 | ||||
BLYP | -123 | -73 | -73 | -75 | -70 | -70 | -66 | -71 | -71 | -69 | -71 | -66 | -69 | -417 | |||||||
B1B95 | -191 | -128 | -128 | -131 | -125 | -125 | -121 | -125 | -125 | -123 | -127 | -119 | -124 | -119 | -124 | -124 | |||||
B3LYP | -168 | -108 | -108 | -111 | -105 | -101 | -105 | -105 | -104 | -106 | -99 | -104 | -105 | -99 | -104 | -105 | -104 | ||||
B3LYPultrafine | -108 | -105 | -105 | -101 | -105 | -106 | -99 | -104 | -99 | -104 | |||||||||||
B3PW91 | -212 | -150 | -150 | -151 | -146 | -146 | -142 | -147 | -147 | -144 | -147 | -141 | -145 | -145 | |||||||
mPW1PW91 | -228 | -161 | -161 | -163 | -158 | -158 | -154 | -158 | -158 | -156 | -159 | -152 | -156 | -152 | -156 | -156 | |||||
M06-2X | -209 | -137 | -442 | -140 | -136 | -136 | -131 | -138 | -138 | -137 | -139 | -131 | -136 | -132 | -136 | ||||||
PBEPBE | -168 | -114 | -114 | -116 | -111 | -111 | -108 | -112 | -112 | -110 | -112 | -107 | -110 | -107 | -111 | -452 | |||||
PBEPBEultrafine | -114 | -111 | -111 | -108 | -112 | -112 | -107 | -110 | -107 | -111 | |||||||||||
PBE1PBE | -224 | -155 | -155 | -159 | -153 | -153 | -149 | -153 | -153 | -151 | -153 | -147 | -151 | -147 | -151 | ||||||
HSEh1PBE | -222 | -154 | -154 | -157 | -151 | -151 | -147 | -151 | -151 | -149 | -152 | -145 | -149 | -145 | -149 | ||||||
TPSSh | -133 | -133 | -138 | -135 | -135 | -132 | -136 | -134 | -137 | -131 | -135 | -131 | -135 | ||||||||
wB97X-D | -457 | -484 | -471 | -460 | -460 | -471 | -459 | -458 | |||||||||||||
B97D3 | -50 | -61 | -55 | -54 | -55 | -56 | -56 | -57 | |||||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -218 | -156 | -156 | -159 | -506 | -142 | -135 | -483 | -129 | -127 | -134 | -127 | -121 | -116 | -124 | -118 | -115 | -460 | ||
MP2=FULL | -216 | -155 | -155 | -158 | -143 | -143 | -136 | -129 | -129 | -129 | -135 | -127 | -124 | -119 | -124 | -122 | -117 | -455 | |||
MP3 | -120 | -502 | -114 | -103 | -105 | ||||||||||||||||
MP3=FULL | -500 | -488 | -116 | -103 | -110 | ||||||||||||||||
MP4 | -97 | -80 | -69 | -74 | -64 | -65 | -62 | -63 | |||||||||||||
MP4=FULL | -97 | -82 | -70 | -65 | -69 | -63 | -68 | ||||||||||||||
B2PLYP | -161 | -104 | -104 | -106 | -99 | -99 | -93 | -94 | -94 | -93 | -96 | -90 | -432 | -89 | -90 | ||||||
B2PLYP=FULL | -160 | -103 | -103 | -106 | -99 | -99 | -94 | -94 | -94 | -94 | -96 | -90 | -92 | -89 | -91 | ||||||
Configuration interaction | CID | -146 | -146 | -148 | -144 | -134 | |||||||||||||||
CISD | -135 | -135 | -137 | -133 | -125 | ||||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | -96 | -96 | -96 | -88 | -88 | -85 | -80 | -80 | -81 | -85 | -74 | -79 | -73 | -78 | ||||||
QCISD(T) | -63 | -58 | -49 | -50 | -47 | -48 | -50 | ||||||||||||||
QCISD(TQ)=FULL | -62 | -59 | -47 | -51 | -45 | -51 | -51 | ||||||||||||||
Coupled Cluster | CCD | -115 | -115 | -116 | -107 | -107 | -103 | -98 | -98 | -100 | -103 | -91 | -98 | -90 | -96 | ||||||
CCSD | -95 | -92 | -80 | -85 | -86 | -79 | -84 | -85 | |||||||||||||
CCSD=FULL | -97 | -94 | -81 | -91 | -92 | -80 | -91 | -91 | |||||||||||||
CCSD(T) | -65 | -61 | -52 | -53 | -51 | -50 | -51 | -51 | -53 | ||||||||||||
CCSD(T)=FULL | -67 | -63 | -52 | -57 | -55 | -50 | -56 | -55 | |||||||||||||
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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -316 | -311 | -336 | -335 | -336 | -337 | -661 | ||
density functional | B3LYP | -90 | -85 | -106 | -104 | -102 | -101 | -105 | ||
PBEPBE | -112 | |||||||||
Moller Plesset perturbation | MP2 | -136 | -123 | -140 | -130 | -145 | -144 | -460 |
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