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Calculated singlet - triplet Gaps for ZnCH2 (Zinc 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 6
CBS-Q -8

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 aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF -217 -187 -187 -181   -166 -155 -112 -112 -162   -152       -155
ROHF -567 -175 -175 -167 -151 -150 -138 -93 -93 -145            
density functional LSDA 775 -10 -10 -14 2 3 6 -3 -3 14            
BLYP   -18 -18 -22 -10 -9 -5 -9 -8 -0            
B1B95 -177   -44 -51 -35 -35 -29 -24 -24 -24            
B3LYP -161 -39 -39 -47 -33 -32 -27 -24 -24 -24   -30        
B3LYPultrafine         -33                   -26  
B3PW91 -164 -52 -52 -60 -47 -46 -41 -36 -35 -37            
mPW1PW91 557 -60 -60 -68 -55 -54 -49 -42 -42 -45            
M06-2X     -65   -53                      
PBEPBE   -26 -26 -32 -19 -18 -15 -18 -17 -8            
PBE1PBE         -51                      
HSEh1PBE   -56     -50   -45             -45    
TPSSh         -42   -38             -39    
wB97X-D     -59   -46   -38   -32     -39 -38 -37 -35  
B97D3   -11     -6   -8   -10   -6 -10   -7 -7  
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 aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -449 -71 -71 -78 -50 -48 -36 -51 -48 -31   -52        
MP2=FULL -67 -70 -70 -77 -48 -47 -34 -49 -45 -27            
ROMP2     -181 -178 -165 -164 -154 -117 -118 -160            
MP3         -58   -57                  
MP3=FULL         -58   -46                  
MP4   -44     -28       -27              
B2PLYP         -36                 -27    
Configuration interaction CID   -104 -104 -108 -93     -78                
CISD   -100 -100 -104 -90     -76                
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 aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -50 -50 -54 -45 -44 -39 -38 -35 -38            
QCISD(T)         -26                      
Coupled Cluster CCD   -63 -63 -69 -56 -55 -47 -49 -46 -47            
CCSD         -48                      
CCSD(T)         -27                      
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 aug-cc-pVTZ 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 -164   -166   -164 -164     -155
ROHF -149   -150   -148 -148      
density functional B3LYP -43   -41   -42 -39     -28
PBEPBE                 -15
Moller Plesset perturbation MP2 -65   -62   -76 -58     -28
ROMP2 -161   -162   -159 -161      
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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