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III.D.10.

Calculated singlet - triplet Gaps for NCN (NCN)

Vibrational zero-point energy (zpe) has not been included. Click on an entry for details including zpe.
singlet - triplet gaps in kJ mol-1.
Negative values indicate that the triplet state has a lower energy than the singlet state.
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G1 -108
G2MP2 -109
G2 -111
G3 -121
G3B3 -122
G4 -118
CBS-Q -128

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 -365 -278 -278 -284 -266 -266 -265 -264 -264 -262 -265 -266 -261 -260 -264 -260 -260
density functional LSDA -147 -129 -129 -127 -122 -122 -120 -121 -121 -121 -120 -123 -119   -120 -118  
SVWN   -129     -122 -122 -120 -121 -121 -121   -123 -119   -120 -118  
BLYP -151 -132 -132 -130 -126 -126 -124 -124 -124 -126 -124 -127 -124        
B1B95 -179 -151 -151 -150 -144 -144 -143 -143 -143 -143 -143 -145 -142   -143 -141  
B3LYP -172 -146 -146 -145 -141 -141 -139 -139 -139 -140 -138 -142 -138 -137 -139 -137 -136
B3LYPultrafine         -141           -138 -142 -138   -139 -137  
B3PW91 -183 -155 -155 -154 -150 -150 -148 -148 -148 -149 -148 -151 -147        
mPW1PW91 -192 -162 -162 -162 -157 -157 -155 -155 -155 -156 -155 -157 -154   -155 -153  
M06-2X -175 -147 -147 -149 -140 -140 -140 -140 -140 -139 -139 -141 -139   -139 -138  
PBEPBE -161 -140 -140 -138 -134 -134 -132 -133 -133 -134 -133 -135 -132   -133 -131  
PBEPBEultrafine         -134           -133 -135 -132   -133 -131  
PBE1PBE -192 -162 -162 -161 -156 -156 -155 -155 -155 -156 -155 -157 -154   -155 -153  
HSEh1PBE -192 -161 -161 -161 -156 -156 -155 -154 -154 -156 -154 -157 -154   -155 -153  
TPSSh   -156 -156 -154 -150 -150 -149 -149     -149 -151 -149   -149 -148  
Moller Plesset perturbation MP2 -151 -104 -104 -95 -87 -87 -84 -86 -86 -79 -86 -88 -75 -69 -81 -71 -67
MP2=FULL -151 -104 -104 -94 -88 -88 -85 -86 -86 -79 -86 -88 -76 -70 -81 -73 -68
MP3         -127   -126       -128 -127 -117        
MP3=FULL         -127   -126       -128 -127 -117        
MP4   -104     -92       -89   -88 -93 -79   -87 -77  
MP4=FULL   -104     -92       -89     -93 -81   -87 -78  
Configuration interaction CID   -164 -164 -163 -157     -157                  
CISD   -176 -176 -176 -166     -165                  
Quadratic configuration interaction QCISD   -166 -166 -166 -154 -154 -152 -153 -153 -146 -153 -154 -145   -151 -143  
QCISD(T)         -135           -134 -136 -126   -132 -124  
Coupled Cluster CCD   -142 -142 -139 -129 -129 -127 -128 -128 -120 -129 -129 -119   -125 -116  
CCSD         -155           -154 -155 -146 -142 -152 -144 -142
CCSD=FULL         -155           -154 -155 -146 -143 -152 -144 -142
CCSD(T)         -134           -133 -134 -124 -121 -130 -122 -120
CCSD(T)=FULL         -134           -133 -134 -125 -122 -131 -123 -121

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -291 -270 -294 -268 -291 -291
density functional B3LYP -150 -144 -150 -144 -145 -145
Moller Plesset perturbation MP2 -96 -87 -90 -84 -91 -90
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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