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III.D.10.

Calculated singlet - triplet Gaps for GaN (Gallium mononitride)

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 -49
G2MP2 -48
G2 -52
G3 -39
G3B3 -33
G4 -50
CBS-Q -38

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 -198 -270 -299 -281 -283 -283 -282 -283 -283 -281 -284 -282 -282 -282 -284 -282 -282
density functional LSDA 128 -76 -76 -59 -66 -66 -67 -66 -66 -66 -68 -68 -66   -73 -65  
SVWN   -33     -66 -66 -67 -66 -66 -66   -68 -66   -73 -65  
BLYP 111 -57 -100 -84 -93 -93 -95 -92 -92 -93 -95 -95 -93        
B1B95 114 -133 -133 -123 -126 -126 -126 -125 -125 -123 -127 -127 -124   -130 -124  
B3LYP 111 -92 -130 -118 -124 -124 -125 -123 -123 -123 -125 -126 -124 -121 -129 -123 -121
B3LYPultrafine         -124             -126 -124   -130 -123  
B3PW91 108 -98 -135 -124 -129 -129 -129 -128 -128 -128 -130 -130 -128        
mPW1PW91 107 -109 -144 -134 -138 -138 -138 -137 -137 -137 -139 -139 -138   -143 -138  
M06-2X 118 -119 -147 -150 -151 -151 -152 -151 -151 -145 -150 -150 -147   -153 -147  
PBEPBE 109 -58 -100 -85 -93 -93 -94 -93 -93 -93 -95 -95 -93   -100 -94  
PBEPBEultrafine         -93             -95 -93   -100 -94  
PBE1PBE 107 -142 -142 -132 -136 -136 -137 -136 -136 -135 -137 -137 -136   -141 -136  
HSEh1PBE 107 -106 -142 -131 -136 -136 -136 -135 -135 -135 -137 -137 -135   -141 -135  
Moller Plesset perturbation MP2 239 -104 -131 -135 -129 -129 -128 -126 -126 -118 -112 -119 -101 -86 -118 -97 -83
MP2=FULL 249 -102 -131 -127 -113 -113 -112 -108 -108 -100 -110 -117 -99 -78 -116 -91 -72
MP3         -167   -167                    
MP4   -55     -97       -94   -79 -86 -70   -90 -67  
MP4=FULL   -53     -82       -74     -85 -67   -89 -61  
Configuration interaction CID   -147 -176 -169 -177     -177                  
CISD   -108 -147 -135 -157     -154                  
Quadratic configuration interaction QCISD   -16 -55 -37 -68 -68 -73 -71 -71 -71 -72 -68 -71   -78 -72  
QCISD(T)         -47           -47 -47 -44   -56 -45  
Coupled Cluster CCD   -124 -153 -147 -153 -153 -153 -153 -153 -142 -149 -148 -139   -149 -137  
CCSD         -107           -106 -104 -102 -98 -110 -101 -97
CCSD=FULL         -103           -107 -103 -101 -96 -110 -100 -93
CCSD(T)         -71           -68 -69 -63 -60 -76 -63 -58
CCSD(T)=FULL         -67           -68 -68 -62 -57 -75 -61 -54

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -276   -279   -282 -327
density functional B3LYP -134   -135   -125 -138
Moller Plesset perturbation MP2 -129   -125   -137 -149
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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