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Calculated doublet - quartet Gaps for MgN (Magnesium Nitride)

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
composite G2 21
G3 6
G3B3 -44
G4 -16
CBS-Q 35

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
hartree fock HF -291 -343 -97 -133 -426 -103 -67 -307 -307 -266 -265 -321 -105 -60 -57 -67 -58 -264
ROHF   -267 -259 -255 -258 -258 -240 -243 -243   -237 -243 -258 -239   -255 -237 -237
density functional BLYP -39 -46 -35 -47 -36 -36 -33 -34 -34 -28 -26 -29 -26 -29   -33 -27  
B1B95 -93 -106 -106 -119 -54 -54 -51 -100 -100 -92 -90 -116 -103 -93   -97 -90  
B3LYP -85 -64 -89 -63 -86 -86 -80 -83 -83 -76 -73 -67 -87 -77 -74 -80 -73 -72
B3LYPultrafine   -64     -86 -86 -80 -83   -76 -73 -67 -87 -77   -80 -73  
B3PW91 -91 -114 -100 -112 -97 -97 -93 -95 -95 -88 -85 -110 -98 -89   -92 -86  
mPW1PW91 -95 -124 -109 -122 -106 -106 -101 -104 -104 -96 -94 -118 -107 -98   -101 -95  
M06-2X -105 -137 -119 -142 -124 -124 -118 -123 -123 -48 -112 -135 -124 -50   -117 -113  
PBEPBE -39 -49 -38 -51 -40 -40 -23 -38 -38 -32 -31 -30 -41 -33   -37 -31  
PBEPBEultrafine   -49     -40 -40 -23 -38   -32 -31 -30 -41 -33   -37 -31  
PBE1PBE -95 -107 -107 -67 -104 -104 -99 -102 -102 -94 -92 -117 -105 -95   -99 -92  
HSEh1PBE -95 -120 -106 -119 -102 -102 -98 -100 -100 -93 -90 -115 -104 -94   -98 -91  
TPSSh -86 -63 -97 -106 -93 -93 -51 -91 -91 -84 -82 -107 -94 -86 -83 -89 -84 -83
wB97X-D -101 -134 -117 -128 -110 -110 -104 -107 -107 -99 -96 -120 -111 -101 -98 -103 -98 -97
B97D3 -55 -62 -51 -63 -53 -53 -49 -50 -50 -43 -41 -75 -52 -44 -42 -47 -42 -42
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
Moller Plesset perturbation MP2 -180 -127 -52 -65 -60 -60 -60 -86 -86 -66 -60 -110 -60 -52 -49 -58 -49 -55
MP2=FULL -177 -127 -53 -66 -61 -61 -60 -84 -84 -61 -54 -108 -61 -52 -48 -58 -49 -46
ROMP2 -306 -85 -85 -114 -82 -82 -212 -215 -215 -60 -203 -106 -85 -206   -72    
MP3         -65   -64       -90 -123 -65 -55        
MP3=FULL   -162 -59 -75 -66 -66 -64 -109 -109 -88 -87 -122 -66 -54   -61 -51  
MP4   -106     -65       -60   -41 -84 -65 -54   -61 -50  
MP4=FULL   -105     -66       -59   -37   -65 -53   -60 -49  
B2PLYP -108 -70 -74 -90 -73 -73 -68 -71 -71 -60 -57 -93 -74 -61   -67 -57  
B2PLYP=FULL -108 -70 -74 -90 -73 -73 -68 -70 -70 -59 -56 -92 -74 -60   -66 -56  
B2PLYP=FULLultrafine -118 -81 -163 -175 -157 -157 -150 -155 -155 -147 -144 -163 -158 -148   -151 -144  
Configuration interaction CID   -172 -61 -108 -66     -131     -117   -66 -55        
CISD     -58 -95 -64     -116     -105   -64 -53        
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
Quadratic configuration interaction QCISD   -75 -48 -83 -57 -57 -54 -63 -63 -53 -54 -88 -57 -44   -51 -40  
QCISD(T)         -53     -37     -26 -64 -53 -40   -48 -36  
QCISD(T)=FULL         -53   -51       -25   -53 -39 -34 -47 -34 -19
Coupled Cluster CCD   -153 -61 -110 -67 -67 -65 -104 -104 -88 -87 -116 -67 -55   -62 -52  
CCSD         -59 -59 -57 -71 -71 -58 -59 -89 -59 -46 -42 -53 -42 -56
CCSD=FULL         -60         -57 -60 -90 -60 -45 -40 -53 -40 -55
CCSD(T)         -54 -54 -52 -45 -45 -32 -32 -67 -54 -41 -37 -49 -38 -36
CCSD(T)=FULL         -54           -31 -67 -55 -40 -35 -48 -36 -25
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

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 -144 -104 -131 -101 -118 -128     -59
ROHF                 -253
density functional BLYP                 -28
B1B95                 -91
B3LYP -102 -89 -102 -90 -95 -98     -75
B3LYPultrafine                 -75
B3PW91                 -87
mPW1PW91                 -96
M06-2X                 -48
PBEPBE                 -32
PBEPBEultrafine                 -32
PBE1PBE                 -93
HSEh1PBE                 -92
TPSSh                 -84
wB97X-D -119 -105 -119 -107 -124 -124     -98
B97D3                 -42
Moller Plesset perturbation MP2 -94 -60 -59 -59 -60 -61     -51
MP2=FULL                 -52
ROMP2                 -60
MP3                 -54
MP3=FULL                 -54
MP4                 -53
MP4=FULL                 -53
B2PLYP                 -59
B2PLYP=FULL                 -58
B2PLYP=FULLultrafine                 -146
Configuration interaction CID                 -54
CISD                 -52
Quadratic configuration interaction QCISD                 -42
QCISD(T)                 -39
QCISD(T)=FULL                 -39
Coupled Cluster CCD                 -54
CCSD                 -45
CCSD=FULL                 -45
CCSD(T)                 -40
CCSD(T)=FULL                 -41
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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