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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 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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