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III.D.10.

Calculated singlet - triplet Gaps for BN (boron 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 8
G2MP2 14
G2 8
G3 -4
G3B3 -1
CBS-Q 6
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 cc-pV(T+d)Z
hartree fock HF -253 -261 -261 -269 -282 -282 -281 -279 -279 -284 -279 -281 -282 -282 -283 -283 -282 -282
density functional LSDA 25 4 4 -1 -13 -13 -15 -10 -10 -12   -13 -11   -16     -11
SVWN   4     -13   -15                      
BLYP -12 -24 -24 -31 -43 -43 -44 -39 -39 -43   -42 -41         -41
B1B95 -35 -54 -54 -59 -66 -70 -72 -69 -69 -70   -71 -65   -70     -65
B3LYP -47 -60 -60 -67 -80 -80 -80 -76 -76 -80 -78 -79 -78 -79 -83 -79 -79 -78
B3PW91 -52 -67 -67 -73 -86 -86 -88 -84 -84 -87   -86 -86         -86
mPW1PW91 -63 -78 -78 -85 -98 -98 -99 -95 -95 -98   -98 -97         -97
M06-2X         -101                          
PBEPBE -11 -25 -25 -32 -44 -44 -46 -41 -41 -45   -44 -43     -45   -43
HSEh1PBE         -94                          
Moller Plesset perturbation MP2FC 112 72 72 60 35 35 31 35 35 41 33 35 40 41 30     40
MP2FU 112 72 72 60 35 35 31 35 35 41   36 39 40 31     39
MP4   125     77       81       80          
B2PLYP         -28   -30                      
Configuration interaction CID   -76 -76 -86 -107     -110                    
CISD   -62 -62 -71 -94     -96                    
Quadratic configuration interaction QCISD   14 14 8 -19 -19 -22 -18 -18 -22   -21 -25         -25
QCISD(T)         0             559 672         672
Coupled Cluster CCD   -31 -31 -41 -65 -65 -68 -69 -69 -64   -66 -69         -69
CCSD         483                          
CCSD(T)         3             2 3         3
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF   -285 -272 -283 -268 -268
density functional B3LYP -84 -96 -85 -95 -69 -69
Moller Plesset perturbation MP2FC 52 29 58 34 64 64
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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