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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.
semi-empirical -10 -22 -42 -13

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 -80 -260 -260 -254 -97 -243 -237 -238 -238 -239 -245 -243 -237 -234 -239 -235 -234 -235 -260 -260 -253 -247 -247 -241 -242 -242 -245 -247 -243 -234 -243 -241 -234 17 15 15 15 17 17 18 20 20 19 15 14 19 15 20 -4 -1 -1 -4 -2 -2 -2 2 2 -1 -6 -4 1 -36 -35 -35 -35 -34 -34 -32 -32 -32 -44 -37 -32 -37 -37 -31 -31 -31 -33 -31 -31 -30 -28 -28 -29 -35 -33 -29 -27 -34 -28 -27 -31 -33 -29 -34 -28 -39 -39 -39 -41 -40 -40 -39 -38 -38 -38 -45 -42 -38 -45 -45 -45 -48 -47 -47 -47 -45 -45 -45 -53 -49 -46 -50 -45 -44 -40 -40 -42 -42 -42 -41 -41 -41 -39 -42 -44 -40 -44 -39 -10 -8 -8 -11 -9 -9 -9 -6 -6 -7 -14 -11 -7 -13 -7 -9 -11 -7 -13 -7 -43 -44 -44 -46 -45 -45 -45 -43 -43 -43 -51 -47 -44 -48 -43 -42 -43 -43 -45 -44 -44 -44 -43 -43 -42 -51 -47 -43 -16 -50 -48 -47 -47 -54 -47 -48 -47 -4 -3 -1 2 2 -5 1 1 -67 -74 -74 -70 24 -58 -54 28 -54 -45 -63 -60 -42 -33 -52 -37 -31 -67 -74 -74 -70 -57 -57 -53 -53 -53 -41 -63 -59 -39 -32 -49 -33 -29 -70 -55 -55 -56 -50 -50 -46 -47 -47 -37 -56 -51 -35 -43 -93 -9 -8 -3 -48 -44 -41 -52 -47 -32 -43 -28 -48 -43 -40 -46 -29 -40 -25 -117 -117 -115 -109 -107 -93 -93 -94 -97 -96 -23 -23 -29 -41 -41 -41 -41 -41 -39 -49 -42 -42 -43 -40 -31 -34 -31 -21 -33 -19 -100 -100 -97 -90 -90 -87 -88 -88 -79 -97 -93 -79 -86 -75 -70 -77 -71 -63 -58 -68 -60 -57 -69 -77 -71 -60 -57 -66 -57 -56 -37 -44 -38 -30 -26 -38 -27 -25 -36 -44 -38 -27 -25 -35 -24 -23

CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP -253 -247 -250 -244 -256 -256 -239 -42 -44 -41 -43 -35 -35 -32 -11 -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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