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Calculated singlet - triplet Gaps for BH2- (boron dihydride anion)

18 11 02 13 31
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  
composite G2 13
G3 3
G3B3 0
G4 4
CBS-Q 4

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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF -119 -93 -93 -94 -83 -83 -66 -70 -72 -78   -67 -74 -69 -67 -63 -64 -64 -71
density functional LSDA -55 -37 -37 -34 -24 -24 -21 -17 -19 -17   -20 -21 -18   -15 -16    
BLYP -29 -20 -20 -18 -11 -11 -9 -4 -7 -5   -8 -9 -6          
B1B95 -44 -33 -33 -32 -22 -22 -18 -13 -15 -16   -16 -18 -15   -13 -15    
B3LYP -37 -26 -26 -24 -15 -16 -11 -8 -10 -10   -10 -12 -9 -7 -7 -8 -8  
B3LYPultrafine         -15               -12 -9   -7 -8    
B3PW91 -60 -46 -46 -45 -36 -36 -29 -27 -29 -30   -29 -31 -28          
mPW1PW91 -65 -50 -50 -50 -40 -40 -32 -30 -32 -34   -32 -35 -31   -28 -29    
M06-2X -45 -37 -37 -33 -21 -21 -15 -18 -20 -14   -21 -18 -16   -14 -14    
PBEPBE -56 -44 -44 -43 -35 -35 -30 -26 -28 -29   -29 -31 -27   -25 -26    
PBEPBEultrafine         -35               -31 -27   -25 -26    
PBE1PBE -65 -51 -51 -50 -40 -40 -32 -30 -32 -35   -32 -35 -31   -27 -29    
HSEh1PBE -64 -50 -50 -49 -40 -40 -32 -29 -31 -34   -31 -34 -30   -27 -28    
TPSSh                   -27                  
wB97X-D     -28   -16   -5   -7     -4 -5 -4     -2    
B97D3   -15     -10   13   2   13 6   6     12    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -92 -69 -69 -68 -50 -48 -29 -34 -33 -34   -31 -36 -24 -18 -19 -15 -12  
MP2=FULL -91 -69 -69 -68 -51 -49 -30 -34 -33 -34   -31 -36 -23 -19 -19 -15 -13  
MP3         -41   -21                        
MP3=FULL         -41   -22                        
MP4   -56     -35       -18     -18 -20 -10   -6 -4    
MP4=FULL   -56     -36       -18       -20 -10   -6 -4    
Configuration interaction CID   -57 -57 -56 -37     -24                      
CISD   -56 -56 -55 -37     -24                      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -52 -52 -50 -31 -28 -17 -17 -15 -15   -16 -17 -9   -6 -5    
QCISD(T)         -29             -14 -15 -6   -3 -2    
Coupled Cluster CCD   -53 -53 -51 -32 -29 -17 -18 -16 -15   -16 -17 -9   -5 -4    
CCSD         -31             -16 -17 -9 -7 -6 -5 -5  
CCSD=FULL         -32             -17 -17 -9 -8 -6 -6 -6  
CCSD(T)         -29             -14 -15 -6 -3 -3 -2 -1  
CCSD(T)=FULL         -29             -14 -15 -6 -5 -3 -2 -2  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF -79 -72 -79 -72 -88 -88     -66
density functional B3LYP -21 -16 -19 -13 -32 -32     -7
PBEPBE                 -26
Moller Plesset perturbation MP2 -55 -45 -51 -41 -64 -64     -21
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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