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Calculated singlet - triplet Gaps for NF (nitrogen fluoride)

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
composite G1 -159
G2MP2 -161
G2 -161
G3 -172
G3B3 -172
G4 -168
CBS-Q -167

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 cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF -296 -280 -280 -279 0 -275 -275 -276 -276 -273   -276 -275 -274 -273 -275 -273 -273 -274 -273
density functional LSDA -203 -191 -191 -189 -183 -183 -181 -182 -182 -181     -184 -179   -180     -179  
BLYP -200 -188 -188 -187 -184 -184 -181 -182 -182 -183     -185 -181         -181  
B1B95 -216 -211 -211 -212 -198 -205 -205 -205 -205 -203     -206 -195   -196     -195  
B3LYP -209 -198 -198 -197 -194 -194 -192 -193 -193 -192   -193 -195 -191   -192 -190 -190 -191  
B3LYPultrafine         -194                       -190      
B3PW91 -220 -209 -209 -208 -205 -205 -203 -204 -204 -204     -206 -203         -203  
mPW1PW91 -226 -211 -214 -213 -208 -208 -206 -207 -209 -209     -208 -206         -206  
M06-2X     -204   -192                              
PBEPBE -212 -199     -195 -195 -192 -193 -193 -193     -195 -192         -192  
PBE1PBE         -210                              
TPSSh         -203   -202     -202       -201            
wB97X-D     -201   -196   -195   -196     -196 -195 -193     -192      
B97D3   -205     -200   -198   -199   -196 -200   -199     -197      
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 cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 -237 -214 -214 -213 -208 -208 -208 -206 -206 -197   -207 -208 -195 -190 -206 -194   -195  
MP2=FULL   -213     -208 -208 -208 -206 -206       -208   -190 -206        
MP3         -210   -210                          
MP3=FULL         -210   -210                          
MP4         -191                              
B2PLYP         -197                 -191            
Configuration interaction CID         -215     -215                        
CISD   -216     -215                              
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 cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   -199     -195 -195 -195 -195 -195       -195 -186         -186  
QCISD(T)         -185                              
Coupled Cluster CCD         -196     -196                        
CCSD         -198                              
CCSD(T)         -185               -184 -175   -183 -173   -175  
CCSD(T)=FULL         -185                              
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 cc-pV(T+d)Z 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 -279 -276 -281 -278 -280 -280     -274
density functional B3LYP -199 -196 -199 -196 -197 -197     -191
PBEPBE                 -191
Moller Plesset perturbation MP2 -214 -209 -213 -208 -214 -214     -196
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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