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Calculated singlet - triplet Gaps for SeO (Selenium monoxide)

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 -74
G3B3 -79
G4 -77
CBS-Q -92

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 daug-cc-pVTZ
hartree fock HF -190 -162 -166 -161 0 -166 -165 -165 -165 -168   -164 -164 -168 -167 -165 -167 -166 -167
density functional LSDA -137 523 -112 -111 -106 -106 -103 -104 -104 -103     -106 -101   -102      
BLYP -137 -117 -114   -109 -109 -106 -106 -106 -108       -105          
B1B95 -113   -136 -140 -116 -137 -22 -131 -131 -133     -131 -113   -112 -111    
B3LYP -141 -121 -119 -117 -115 -115 -112 -113 -113 -114   -111 -115 -112 -111 -111 -110 -110  
B3LYPultrafine         -115                       -110    
B3PW91 -145 -125 -123 -121 -120 -120 -118 -118 -118 -119     -119 -118          
mPW1PW91 -148 -127 -126 -124 -124 -124 -121 -121 -121 -123     -122 -121          
M06-2X     -110   -108                            
PBEPBE -142 -122 -119 -118 -115 -115 -112           -114 -112   -111 -110    
PBE1PBE         -124                            
TPSSh         -119   -117     -118       -117          
wB97X-D     -120   -117   -114   -114     -112 -5803 -113     -111    
B97D3   -130     -120   -116   -118   -115 -116   -118     -115    
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 -59 -65 -82 -57 -89 -89 -88 -86 -86 -88   -85 -87     -84      
MP2=FULL -59 -65 -82 -57 -89 -89 -88 -86 -86 -88     -87     -84      
MP3         -106   -106                        
MP3=FULL         -106   -106                        
MP4   -74     -84       -80                    
B2PLYP         -107                 -103          
Configuration interaction CID   -93 -108 -97 -114     -112                      
CISD   -99 -110 -101 -115     -114                      
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   -91 -94 -92 -99 -99 -100 -98 -98 -100     -97 -99          
QCISD(T)         -90               -88 -89   -90 -88    
Coupled Cluster CCD   -79 -92 -83 -98 -98 -98 -96 -96 -97     -96 -96   -96 -94    
CCSD         -100                            
CCSD(T)         -90               -87 -88 -86 -89 -87 -86  
CCSD(T)=FULL         -90                   -86     -86  
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 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 -163   -164   -164 -165     -167
density functional B3LYP -117   -117   -117 -118     -111
PBEPBE                 -111
Moller Plesset perturbation MP2 -50   -48   -46 -47     -83
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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