return to home page

III.D.10.

Calculated doublet - quartet Gaps for BH- (boron monohydride anion)

Vibrational zero-point energy (zpe) has not been included. Click on an entry for details including zpe.
doublet - quartet gaps in kJ mol-1.
Negative values indicate that the quartet state has a lower energy than the doublet state.
Methods with predefined basis sets
semi-empirical AM1  
PM6  
composite G1 95
G2MP2 93
G2 92
G3 82
G3B3 80
CBS-Q 86

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 -55 -37 -37 -40 -29 -29 -7 -14 -15 -20 -9 -18 -10 -6 0 0 0
ROHF         -37                        
density functional LSDA 44 45 45 47 52 52 57 56 55 57   52 55   61    
SVWN   45     52   57                    
BLYP 99 84 84 85 90 90 89 93 91 96   88 91        
B1B95 61 53 53 53 59 61 67 65 64 64   60 65   71 71  
B3LYP 85 76 76 76 82 81 85 87 85 88 86 82 86 87 89 89 89
B3LYPultrafine         82                        
B3PW91 47 44 44 44 50 50 55 56 55 56   52 56        
mPW1PW91 42 40 40 39 46 46 52 53 51 52   49 53        
M06-2X         70                        
PBEPBE 56 49 49 49 54 54 57 59 58 59   54 58        
PBE1PBE         47                        
HSEh1PBE         48                        
TPSSh         65   64           66        
Moller Plesset perturbation MP2 -28 -9 -9 -10 13 14 39 31 33 32 38 27 45 53 50 57 61
MP2=FULL -27 -8 -8 -10 12 14 39 31 33 32   27 44 52 50   60
MP3         26   28                    
MP3=FULL         25   51                    
MP4   7     32       54       65        
Configuration interaction CID   8 8 7 32     49                  
CISD   8 8 8 32     49                  
Quadratic configuration interaction QCISD   11 11 11 36 38 58 53 56 56   52 65        
QCISD(T)         38             54 68   74 78  
Coupled Cluster CCD   10 10 10 35 37 58 53 55 56   52 66   72 76  
CCSD(T)         38             54 68 73 74 78 80
CCSD(T)=FULL                           72     78

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -27 -20 -23 -15 -34 -34
density functional B3LYP 72 77 79 84 65 65
Moller Plesset perturbation MP2 1 17 10 27 -5 -4
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.
Browse
PreviousNext