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You are here: Calculated > Energy > Excited State > Singlet triplet gap

Calculated singlet - triplet Gaps for CH2 (Methylene)

18 11 02 13 31
Vibrational zero-point energy (zpe) has not been included. Click on an entry for details including zpe.
singlet - triplet gaps in kJ mol-1.
Negative values indicate that the triplet state has a lower energy than the singlet state.
Methods with predefined basis sets
semi-empirical PM3  
composite G2 -28
G3 -40
G3B3 -40
G4 -36
CBS-Q -34

Methods with standard basis sets
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 -78 -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          
B2PLYP=FULLultrafine         -79                                  
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

Methods with effective core potentials (select basis sets)
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
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
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