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

Calculated singlet - triplet Gaps for CH2 (Methylene)

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 AM1  
PM3  
PM6  
composite G1 -26
G2MP2 -27
G2 -28
G3 -40
G3B3 -22
G4 -17
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) 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
hartree fock HF -106 -120 -120 -124 -94 -95 -93 -88 -91 -89 -92 -87 -88 -87 -84 -86 -86 -119 -120 -119
density functional LSDA -43 -63 -63 -69 -45 -45 -46 -41 -45 -38 -47 -42 -41   -38 -39   -56    
SVWN   -63     -45 -45 -46 -41 -45 -38 -61 -42 -41   -38 -39        
BLYP -17 -42 -42 -50 -29 -29 -29 -26 -29 -23 -31 -27 -26         -44    
B1B95 -32 -57 -57 -64 -38 -29 -40 -34 -38 -33 -40 -35 -35   -33 -34   -56    
B3LYP -26 -49 -49 -57 -33 -33 -33 -29 -33 -27 -34 -30 -29 -29 -27 -28 -28 -49 -51 -49
B3LYPultrafine   -49     -33 -33 -33 -29     -34 -30 -29   -27 -28        
B3PW91 -46 -70 -70 -77 -54 -54 -54 -50 -53 -48 -55 -50 -50         -70    
mPW1PW91 -51 -75 -75 -82 -58 -59 -59 -54 -57 -53 -59 -54 -54   -51 -52   -73    
M06-2X -30 -59 524 -62 -36 -38 -38 -34 -39 -33 -39 -34 -34   -33 -33        
PBEPBE -41 -65 -65 -74 -53 -53 -53 -49 -52 -47 -54 -50 -49   -46 -48   -67    
PBEPBEultrafine   -65     -53 -53 -53 -49     -54 -50 -49   -46 -48        
PBE1PBE -52 -75 -75 -82 -58 -58 -59 -54 -57 -53 -59 -54 -54   -51 -53        
HSEh1PBE -52 -75 -75 -82 -59 -59 -59 -54 -57 -53 -59 -55 -54   -51 -53        
TPSSh   -74 -74 -81 -59 -60 -60 -56   -55 -60 -56 -56   -54 -55        
wB97X-D     -56   -35   -35   -32   -35 -35 -30     -29        
B97D3   -54     -39   -37   -36             -33        
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 cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 -68 -83 -83 -87 -54 -50 -47 -49 -46 -41 -46 -43 -36 -33 -37 -34 -31 -64 -74 -64
MP2=FULL -67 -83 -83 -87 -55 -50 -48 -49 -46 -41 -47 -43 -39 -34 -37 -36 -33   -74 -64
MP3         -45   -52       -36 -32 -27              
MP3=FULL         -45   -38       -37 -32 -30              
MP4   -70     -40       -30   -31 -27 -23   -22 -21        
MP4=FULL   -70     -41       -31     -27 -26   -22 -24        
B2PLYP -35 -57 -57 -63 -36 -36 -34 -32 -33 -29 -35 -31 -29   -27 -27        
B2PLYP=FULL -35 -57 -57 -63 -36 -36 -35 -32 -34 -29 -35 -31 -29   -27 -27        
B2PLYP=FULLultrafine         -50                              
Configuration interaction CID   -72 -72 -76 -43     -38                        
CISD   -73 -73 -77 -44     -39                        
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 cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD   -68 -68 -72 -38 -32 -31 -33 -29 -24 -30 -25 -22   -21 -20   -47    
QCISD(T)         -35           -27 -22 -19   -18 -17   -43    
QCISD(T)=FULL         -378   -410         -400 -500 -555 -411 -511 -558      
QCISD(TQ)         -34   -28         -21 -18 -16 -17 -16 -17      
QCISD(TQ)=FULL         -35   -28         -22 -21 -18 -17 -19 -18      
Coupled Cluster CCD   -67 -67 -71 -37 -31 -30 -32 -27 -22 -29 -24 -20   -19 -18   -46 -53 -46
CCSD         -38           -30 -25 -22 -20 -21 -20 -19      
CCSD=FULL         -39           -31 -25 -25 -22 -21 -23 -22      
CCSD(T)         -35           -27 -22 -19 -16 -18 -17 -16 -43 -50 -43
CCSD(T)=FULL         -1523           -28 -22 -22 -18 -18 -19 -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) 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

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -111 -82 -115 -86 -120 -120
density functional B3LYP -52 -30 -53 -31 -61 -61
Moller Plesset perturbation MP2 -75 -45 -77 -45 -85 -84
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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