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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 AM1  
PM3  
PM6  
composite G1 8
G2MP2 14
G2 8
G3 -4
G3B3 -1
G4 7
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 -12 -13 -11   -16 -12   -11
SVWN   4     -13 -13 -15 -10 -10 -12   -13 -11   -16 -12    
BLYP -12 -24 -24 -31 -43 -43 -44 -39 -39 -43 -41 -42 -41         -41
B1B95 -43 -64 -64 -70 -76 -80 -82 -79 -79 -79 -75 -80 -75   -79 -76   -65
B3LYP -47 -60 -60 -67 -80 -80 -80 -76 -76 -80 -78 -79 -78 -79 -83 -79 -79 -78
B3LYPultrafine   -60     -80 -80 -80 -76     -78 -79 -78   -83 -79    
B3PW91 -52 -67 -67 -73 -86 -86 -88 -84 -84 -87 -85 -86 -86         -86
mPW1PW91 -63 -78 -78 -85 -98 -98 -99 -95 -95 -98 -97 -98 -97   -101 -99   -97
M06-2X -67 -85 -85 -91 -101 -101 -101 -102 -102 -101 -103 -103 -101   -106 -103    
PBEPBE -11 -25 -25 -32 -44 -44 -46 -41 -41 -45 -43 -44 -43   -48 -45   -43
PBEPBEultrafine   -25     -44 -44 -46 -41     -43 -44 -43   -48 -45    
PBE1PBE -60 -74 -74 -81 -94 -94 -95 -92 -92 -94 -93 -94 -93   -98 -95    
HSEh1PBE -60 -74 -74 -81 -94 -94 -95 -91 -91 -94 -93 -94 -93   -97 -94    
TPSSh   -66 -66 -71 -84 -84 -85 -82     -83 -84 -83   -87 -85    
Moller Plesset perturbation MP2 112 72 72 60 35 35 31 35 35 41 33 35 40 41 30 40 42 40
MP2=FULL 112 72 72 60 35 35 31 35 35 41 33 36 39 40 31 39 41 39
MP3         -108   -108       -113 -109 -107          
MP3=FULL         -108   -111       -113 -109 -107          
MP4   125     77       81   80 77 80   68 78    
MP4=FULL   125     77       82     77 80   69 78    
B2PLYP 16 -4 -4 -12 -28 -28 -30 -26 -26 -26 -27 -27 -26   -32 -27    
B2PLYP=FULL 16 -4 -4 -12 -27 -27 -30 -25 -25 -25 -27 -27 -25   -32 -26    
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 -19 -21 -25   -25 -26   -25
QCISD(T)         0           0 -1 2   -6 0   672
QCISD(T)=FULL         -285   -284         -284 -284 -284 -287 -285 -284  
QCISD(TQ)         -37   -40         -37 -35 -35 -41 -36 -34  
QCISD(TQ)=FULL         -37   -40         -37 -34 -34 -41 -35 3  
Coupled Cluster CCD   -31 -31 -41 -65 -65 -68 -69 -69 -64 -70 -66 -69   -71 -70   -69
CCSD         -49           -51 -50 -53 -53 -55 -54 -53  
CCSD=FULL         -49           -51 -50 -52 -54 -54 -52 -54  
CCSD(T)         3           4 2 3 3 -3 1 3 3
CCSD(T)=FULL         4           4 2 5 4 -2 4 3  

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -273 -285 -272 -283 -268 -268
density functional B3LYP -84 -96 -85 -95 -69 -69
Moller Plesset perturbation MP2 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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