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III.D.10.

Calculated singlet - triplet Gaps for B2 (Boron diatomic)

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 -50
G2MP2 -53
G2 -53
G3 -64
G3B3 -64
G4 -60
CBS-Q -60

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 -142 -120 -120 -123 -340 -131 -126 -128 -128 -134 -127 -127 -128 -128 -127 -128 -128 -452
density functional LSDA -111 -92 -92 -94 -96 -96 -92 -92 -92 -96 -92 -93 -92   -92 -91   -405
SVWN   -92     -96 -96 -92 -92 -92 -96   -93 -92   -92 -91    
BLYP -104 -85 -85 -88 -91 -91 -86 -86 -86 -91 -86 -87 -85         -433
B1B95 7 -97 -97 -100 68 65 -5 -100 -100 -103 -95 70 -95   -95 -95   -95
B3LYP 14 -86 -86 -89 -0 -92 -88 -88 -88 -93 -88 -89 -88 -87 -88 -87 -87 -88
B3LYPultrafine   -86     -92 -92 -88 -88     -88 -89 -88   -88 -87    
B3PW91 -118 -98 -98 -101 -105 -105 -101 -102 -102 -106 -101 -102 -102         -102
mPW1PW91 -12 -100 -100 -103 -108 -108 -104 -105 -105 -109 -104 -105 -105   -105 -105   -105
M06-2X -111 -92 -92 -91 -95 -95 -91 -92 -92 -95 -92 -92 -91   -91 -91    
PBEPBE -119 -99 -99 -102 -106 -106 -102 -102 -102 -107 -102 -102 -102   -102 -101   -443
PBEPBEultrafine   -99     -106 -106 -102 -102     -102 -102 -102   -102 -101    
PBE1PBE -121 -101 -101 -104 -109 -109 -104 -105 -105 -110 -105 -105 -105   -105 -105    
HSEh1PBE -121 -101 -101 -103 -108 -108 -104 -105 -105 -109 -104 -105 -105   -105 -104    
TPSSh   -101 -101 -103 -110 -110 -106 -106     -106 -106 -106   -105 -106    
Moller Plesset perturbation MP2 -100 -91 -91 -93 -96 -96 -92 -91 -91 -91 -91 -90 -86 -83 -89 -85 -83 -426
MP2=FULL -99 -91 -91 -93 -96 -96 -92 -90 -90 -91 -91 -90 -87 -84 -89 -86 -83 -418
MP3         -94   -274       -89 -88 -84          
MP3=FULL         -272   -264       -89 -88 -85          
MP4   -85     -86       -80   -81 -80 -76   -78 -75    
MP4=FULL   -85     -86       -80     -80 -77   -79 -76    
B2PLYP -100 -83 -83 -86 -89 -89 -85 -85 -85 -88 -85 -85 -425   -84 -83    
B2PLYP=FULL -100 -83 -83 -86 -89 -89 -85 -85 -85 -88 -85 -85 -83   -84 -83    
Configuration interaction CID   -93 -93 -95 -97     -93                    
CISD   -94 -94 -96 -97     -92                    
Quadratic configuration interaction QCISD   -74 -74 -76 -76 -76 -72 -72 -72 -73 -72 -71 -69   -70 -68    
QCISD(T)         -75           -71 -70 -67   -69 -66    
Coupled Cluster CCD   -76 -76 -77 -79 -79 -75 -75 -75 -75 -75 -74 -72   -73 -71    
CCSD         -77           -73 -72 -70 -69 -71 -69 -68  
CCSD=FULL         -77           -73 -72 -71 -70 -71 -71 -70  
CCSD(T)         -75           -71 -70 -68 -66 -69 -67 -66 -68
CCSD(T)=FULL         -75           -71 -71 -69 -67 -69 -68 -66  

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -114 -121 -116 -123 -116 -116
density functional B3LYP -83 -86 -84 -88 -84 -84
Moller Plesset perturbation MP2 -85 -89 -86 -90 -87 -87
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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