return to home page

III.D.10.

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 -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) 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 -168 -150 -150 -153 -94 -129 -124 -121 -122 -123 -123 -120 -88 -118 -115 -117 -118 -119 -120 -119
density functional LSDA -86 -82 -82 -87 -64 -64 -61 -58 -60 -56 -61 -58 -56   -53 -54   -56    
SVWN   -82     -64 -64 -61 -58 -60 -56   -58 -56   -53 -54        
BLYP -65 -65 -65 -70 -29 -51 -48 -46 -47 -44 -48 -46 -26         -44    
B1B95 -81 -80 -80 -85 -63 -63 -60 -67 -58 -56 -60 -56 -56   -53 -54   -56    
B3LYP -76 -73 -73 -78 -33 -57 -54 -51 -53 -50 -53 -52 -29 -48 -47 -47 -47 -49 -51 -49
B3LYPultrafine   -73     -33 -57 -54 -51     -53 -52 -29   -47 -47        
B3PW91 -97 -94 -94 -99 -54 -78 -75 -72 -73 -71 -74 -71 -50         -70    
mPW1PW91 -103 -98 -99 -104 -58 -81 -78 -75 -78 -76 -79 -74 -54   -71 -73   -73    
M06-2X -88 -86 -86 -88 -36 -66 -63 -61 -62 -58 -63 -59 -34   -56 -56        
PBEPBE -90 -88 -88 -94 -53 -74 -72 -69 -70 -67 -71 -68 -49   -64 -65   -67    
PBEPBEultrafine   -88     -74 -74 -72 -69     -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 -59 -82 -79 -76 -77 -75 -79 -76 -54   -71 -72        
TPSSh   -96 -96 -102 -59 -83 -81 -77     -80 -78 -56   -74 -75        
Moller Plesset perturbation MP2 -133 -118 -118 -120 -54 -84 -79 -78 -75 -71 -76 -74 -36 -60 -66 -61 -58 -64 -74 -64
MP2=FULL -133 -117 -117 -120 -55 -85 -79 -78 -76 -71 -77 -74 -39 -61 -66 -62 -59   -74 -64
MP3         -77   -73       -66 -63 -54              
MP3=FULL         -77   -69       -67 -63 -56              
MP4   -103     -40       -59   -61 -57 -23   -50 -46        
MP4=FULL   -103     -72       -60     -58 -52   -50 -48        
B2PLYP -92 -85 -85 -89 -36 -63 -59 -57 -57 -54 -58 -56 -29   -50 -49        
B2PLYP=FULL -92 -85 -85 -89 -64 -63 -59 -57 -57 -54 -58 -56 -52   -50 -49        
B2PLYP=FULLultrafine         -79                              
Configuration interaction CID   -104 -104 -106 -74     -66                        
CISD   -103 -103 -106 -73     -66                        
Quadratic configuration interaction QCISD   -98   -101 -67 -64 -60 -59 -56 -51 -58 -54 -47   -47 -45   -47    
QCISD(T)         -35           -54 -50 -19   -44 -41   -43    
QCISD(T)=FULL         -130   -124         -121 -119 -118 -116 -117 -118      
QCISD(TQ)         -64   -56         -50 -43 -40 -43 -40 -41      
QCISD(TQ)=FULL         -64   -57         -50 -45 -42 -44 -42 -41      
Coupled Cluster CCD   -99 -99 -101 -37 -64 -60 -59 -56 -50 -58 -54 -20   -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)         -35           -54 -50 -19 -40 -44 -41 -40 -43 -50 -43
CCSD(T)=FULL         -1552           -55 -51 -46 -42 -44 -42     -50 -44

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -140 -117 -144 -121 -147 -147
density functional B3LYP -72 -53 -73 -54 -78 -78
Moller Plesset perturbation MP2 -107 -77 -108 -77 -113 -113
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.
Browse
PreviousNext