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III.D.10.

Calculated singlet - triplet Gaps for SeO (Selenium monoxide)

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  
PM6  
composite G1 -70
G2MP2 -74
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF -190 -162 -166 -161 0 -166 -165 -165 -165 -168 -164 -164 -168 -167 -165 -167 -166
density functional LSDA -137 523 -112 -111 -106 -106 -103 -104 -104 -103   -106 -101   -102    
SVWN   -116     -117   -103                    
BLYP -137 -117 -114   -109 -109 -106 -106 -106 -108     -105        
B1B95 -113 444 -136 -140   -137 -22 -131 -131 -133   -131 -113   -112    
B3LYP -141 -121 -119 -117 -115 -115 -112 -113 -113 -114 -111 -115 -112 -110 -111 -110 -110
B3LYPultrafine                               -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         -108                        
PBEPBE -142 -122 -119 -118 -115 -115 -112         -114 -112     -110  
PBE1PBE         -124                        
TPSSh         -119   -117           -117        
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                    
MP3=FULL         -106   -106                    
MP4   -74     -84                        
B2PLYP         -107               -103        
Configuration interaction CID   -93 -108 -97 -114     -112                  
CISD   -99 -110 -101 -115     -114                  
Quadratic configuration interaction QCISD   -91 -94 -92 -99 -99 -100 -98 -98 -100   -97 -99        
QCISD(T)         -90             -59 -36        
Coupled Cluster CCD   -79 -92 -83 -98 -98 -98 -96 -96 -97   -96 -96        
CCSD         -100                        
CCSD(T)         -90             -87 -88        

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -163   -164   -164 -165
density functional B3LYP -117   -117   -117 -118
Moller Plesset perturbation MP2 -50   -48   -46 -47
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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