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III.D.10.

Calculated quartet - doublet Gaps for BeN (Beryllium mononitride)

Vibrational zero-point energy (zpe) has not been included. Click on an entry for details including zpe.
quartet - doublet gaps in kJ mol-1.
Negative values indicate that the doublet state has a lower energy than the quartet state.
Methods with predefined basis sets
semi-empirical AM1  
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 97 243 237 238 238 239 245 243 237 234 239 235 234
ROHF   260 260 253 247 247 241 242 242   245 247 243 234 243 241 234
density functional LSDA -17 -15 -15 -15 -17 -17 -18 -20 -20 -19 -15 -14 -19   -15 -20  
SVWN   -15     -17 -17 -18 -20 -20 -19   -14 -19   -15 -20  
BLYP 4 1 1 4 2 2 2 -2 -2 1 6 4 -1        
B1B95 36 35 35 35 34 34   32 32 32 44 37 32   37 37  
B3LYP 31 31 31 33 31 31 30 28 28 29 35 33 29 27 34 28 27
B3LYPultrafine         31             33 29   34 28  
B3PW91 39 39 39 41 40 40 39 38 38 38 45 42 38        
mPW1PW91 45 45 45 48 47 47 47 45 45 45 53 49 46   50 45  
M06-2X 44 40 40 42 42 42 41 41 41 39 42 44 40   44 39  
PBEPBE 10 8 8 11 9 9 9 6 6 7 14 11 7   13 7  
PBEPBEultrafine         9             11 7   13 7  
PBE1PBE 43 44 44 46 45 45 45 43 43 43 51 47 44   48 43  
HSEh1PBE 42 43 43 45 44 44 44 43 43 42 51 47 43        
Moller Plesset perturbation MP2 67 74 74 70 58 58 54 54 54 45 63 60 42 33 52 37 31
MP2=FULL 67 74 74 70 57 57 53 53 53 41 63 59 39 32 49 33 29
ROMP2 305 269 269 259 249 249 240 244 244 246 248 251 242   245    
MP3         93   9                    
MP3=FULL         8   3                    
MP4   48     44       41   52 47 32   43 28  
MP4=FULL   48     43       40     46 29   40 25  
B2PLYP         53                        
Configuration interaction CID   117 117 115 109     107                  
CISD   93 93 94 97     96                  
Quadratic configuration interaction QCISD   23 23 29 41 41 41 41 41 39 49 42 42   43 40  
QCISD(T)         31           34 31 21   33 19  
Coupled Cluster CCD   100 100 97 90 90 87 88 88 79 97 93 79   86 75  
CCSD         70           77 71 63 58 68 60 57
CCSD=FULL         69           77 71 60 57 66 57 56
CCSD(T)         37           44 38 30 26 38 27 25
CCSD(T)=FULL         36           44 38 27 25 35 24 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 MP2 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.
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