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III.D.10.

Calculated singlet - triplet Gaps for AlN (Aluminum nitride)

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 PM6  
composite G1 -2
G2MP2 3
G2 -3
G3 -9
G3B3 -4
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF -304 -292 -280 -285 -279 -279 -277 -279 -279 -280 -280 -280 -281 -280 -283 -281 -280
density functional LSDA -63 103 -53 -63 -55 -55 -57 -53 -53 -53   -58 -55   -62    
SVWN   -56     -292   -57                    
BLYP -92 -78 -75 -86 -79 -79 -81 -76 -76 -78   -81 -80        
B1B95 -127 22 -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 -111 -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         -124                        
PBEPBE -93 -79 -76 -88 -80 -80 -82 -78 -78 -79   -83 -81     -82  
PBE1PBE         -126                        
TPSSh         -113   -114           -114        
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                    
MP3=FULL         -151   -150                    
MP4   -76     -75       -70                
B2PLYP         -81               -81        
Configuration interaction CID   -168 -162 -172 -163     -163                  
CISD         -137     -137                  
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  

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -280 -280 -283 -281 -287 -286
density functional B3LYP -126 -123 -128 -124 -120 -118
Moller Plesset perturbation MP2 -137 -115 -135 -110 -138 -139
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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