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Calculated doublet - quartet Gaps for BeN (Beryllium mononitride)

18 11 02 13 31
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  
composite 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) 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 -80 -260 -260 -254 -97 -243 -237 -238 -238 -239   -245 -243 -237 -234 -239 -235 -234 -235
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    
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          
TPSSh                   -16                  
wB97X-D     -50   -48   -47   -47     -54 -47 -48     -47    
B97D3   -4     -3   -1   2   2 -5   1     1    
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 -67 -74 -74 -70 24 -58 -54 28 -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 -70 -55 -55 -56 -50 -50 -46 -47 -47 -37   -56 -51 -35   -43      
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    
Configuration interaction CID   -117 -117 -115 -109     -107                      
CISD   -93 -93 -94 -97     -96                      
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   -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  
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 -253 -247 -250 -244 -256 -256     -239
density functional B3LYP -42 -44 -41 -43 -35 -35     -32
PBEPBE                 -11
Moller Plesset perturbation MP2 -78 -68 -67 -60 -71 -70     -48
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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