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Calculated singlet - triplet Gaps for AlN (Aluminum nitride)

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 -3
G3 -9
G4 -25
CBS-Q -16

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 -304 -292 -280 -285 -279 -279 -277 -279 -279 -280   -280 -280 -281 -280 -283 -281 -280 -281
density functional LSDA -63 103 -53 -63 -55 -55 -57 -53 -53 -53     -58 -55   -62      
BLYP -92 -78 -75 -86 -192 -79 -81 -76 -76 -78     -81 -80          
B1B95 -127   -117 -131 -115 -119 -120 -118 -118 -116     -122 -114   -121      
B3LYP -127 -115 -110 -121 -112 -112 -113 -110 -110 -111   -112 -115 -112   -119 -112 -111  
B3LYPultrafine                                 -112    
B3PW91 -132 -120 -115 -127 -117 -117 -118 -115 -115 -116     -120 -118          
mPW1PW91 -143 -131 -125 -137 -127 -127 -128 -125 -125 -126     -130 -128          
M06-2X     -121   -124                            
PBEPBE -93 -79 -76 -88 -80 -80 -82 -78 -78 -79     -83 -81          
PBE1PBE         -126                            
TPSSh         -113   -114     -112       -114          
wB97X-D     -129   -129   -129   -127     -130 -129 -129     -129    
B97D3   -206     -206   -202   -206   -205 -204   -206     -205    
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 -153 -133 -120 -141 -111 -111 -108 -108 -108 -100   -110 -118 -100   -115      
MP2=FULL -152 -133 -119 -141 -110 -110 -106 -106 -106 -96     -117 -97   -114      
MP3         -152   -152                        
MP3=FULL         -151   -150                        
MP4   -76     -75       -70                    
B2PLYP         -81                 -81          
Configuration interaction CID   -168 -162 -172 -163     -163                      
CISD         -137     -137                      
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   2 -13 -12 -40 -40 -49 -41 -41 -46     -46 -51          
QCISD(T)         -14               -19 -21          
Coupled Cluster CCD   -143 -139 -149 -138 -138 -138 -138 -138 -133     -145 -134          
CCSD         -84                            
CCSD(T)         -42               -48 -43     -43    
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 -280 -280 -283 -281 -287 -286     -280
density functional B3LYP -126 -123 -128 -124 -120 -118     -110
PBEPBE                 -211
Moller Plesset perturbation MP2 -137 -115 -135 -110 -138 -139     -95
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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