return to home page

III.D.10.

Calculated doublet - quartet Gaps for BeN (Beryllium mononitride)

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 PM3  
PM6  
composite G1 8
G2MP2 5
G2 10
G3 22
G3B3 42
CBS-Q 13
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 80 260 260 254 97 243 237 238 238 239 -103 243 237 234 239 235 234
ROHF 286 252 252 244 234 234 227 228 228     234 228        
density functional SVWN   -15     -17   -18                    
BLYP 4 1 1 4 2 2 2 -2 -2 1   4 -1        
B1B95 36 35 35 35 34 34 35 32 32 32   37 32 31 38   31
B3LYP 31 31 31 33 31 31 30 28 28 29 -35 33 29 27 34 28 27
B3LYPultrafine         31                        
B3PW91 39 39 39 41 40 40 39 38 38 38   42 38        
mPW1PW91 45 45 45 48 47 47 47 45 45 45   49 46        
M06-2X         42                        
PBEPBE 10 8 8 11 9 9 9 6 6 7   11 7 6     6
Moller Plesset perturbation MP2FC 67 74 74 70 58 58 54 54 54 45 -91 60 42 33 52 37 31
MP2FU 67 74 74 70 57 57 53 53 53 41   59 39 32     29
MP3         93                        
MP4   48     44       41                
B2PLYP         53   52                    
Configuration interaction CID   117 117 115 109     107                  
CISD   93 93 94 97     96                  
Quadratic configuration interaction QCISD   23 23 29 41 41                      
QCISD(T)         31             31 21   33 19  
Coupled Cluster CCD   100 100 97 90 90 87 88 88 79   93 79   86 75  
CCSD(T)         37             38 30 26 38 27 25
CCSD(T)=FULL                           25     23
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 253 247 250 244 256 256
density functional B3LYP 42 44 41 43 35 35
Moller Plesset perturbation MP2FC 78 68 67 60 71 70
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