return to home page Computational Chemistry Comparison and Benchmark DataBase Release 21 (August 2020) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Excited State > Singlet triplet gap

Calculated singlet - triplet Gaps for NH (Imidogen)

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 -169
G3 -175
G3B3 -175
CBS-Q -171

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 -336 -290 -290 -282 -288 -285 -279 -286 -283 -284   -281 -286 -280 -279 -279 -278 -278 -280 -278
density functional LSDA -274 -237 -237 -227 -224 -223 -213 -220 -217 -220     -223 -213   -212     -213  
BLYP -264 -229 -229 -220 -220 -218 -207 -215 -212 -217     -218 -209         -209  
B1B95 -276 -238 -238 -231 -230 -229 -221 -236 -224 -227     -229 -220   -219     -220  
B3LYP -268 -231 -231 -222 -224 -222 -213 -219 -217 -221   -213 -222 -213   -212 -209 -209 -213  
B3LYPultrafine         -224                              
B3PW91 -286 -247 -247 -239 -240 -239 -230 -236 -234 -237     -239 -231         -231  
mPW1PW91 -290 -249 -251 -242 -243 -242 -233 -239 -238 -242     -242 -234         -234  
M06-2X     -227   -216                              
PBEPBE -286 -246     -238 -237 -227 -234 -231 -235     -237 -228         -228  
PBE1PBE         -245                              
TPSSh         -249   -240             -241            
wB97X-D     -231   -223   -213   -217     -214 -213 -214     -211      
B97D3   -246     -236   -224   -230   -221 -227   -227     -223      
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 -304 -252 -252 -243 -245 -243 -235 -242 -238 -234   -235 -243 -226 -219 -232 -221   -226  
MP2=FULL   -252     -245 -243 -235 -241 -238       -243 -226 -219 -232 -221   -226  
MP3         -236   -234                          
MP3=FULL         -236   -227                          
MP4   -236     -231                              
B2PLYP         -229                 -216            
Configuration interaction CID         -226     -225                        
CISD   -231     -227                              
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   -218 -970   -213 -211 -207 -212 -210       -212 -200         -200  
QCISD(T)         -198               -198 -187         -187  
Coupled Cluster CCD   -217     -212 -211 -206 -211         -211 -199         -199  
CCSD         -213                              
CCSD(T)         -198               -197 -187         -187  
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 -278 -284 -280 -285 -279 -279     -279
density functional B3LYP -218 -220 -219 -220 -218 -218     -212
PBEPBE                 -226
Moller Plesset perturbation MP2 -238 -240 -238 -239 -239 -239     -225
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