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Calculated singlet - triplet Gaps for BeN+ (Beryllium mononitride cation)

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 -142
G2MP2 -145
G2 -145
G3 -155
G3B3 -154
G4 -150
CBS-Q -149

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 -378 -303 -303 -305 -238 -238 -238 -238 -238 -238 -271 -238 -238 -238 -240 -238 -238
ROHF   -217 -217 -213 279 279 -209 -205 -205   -212 -213 -207 -208 -211 -206 -206
density functional LSDA -190 -180 -180 -181 -178 -178 -177 -176 -176 -177 -177 -178 -175   -178 -175  
SVWN   -180     -178 -178 -177 -176 -176 -177 -177 -178 -175   -178 -175  
BLYP -185 -174 -174 -175 -175 -175 -173 -172 -172 -175 -173 -174 -172     -172  
B1B95 -208 -186 -186 -187 -185 -185 -184 -183 -183 -184 -184 -184 -183   -185 -182  
B3LYP -193 -178 -178 -179 -179 -179 -177 -176 -176 -178 -178 -178   -176 -178 -176 -176
B3LYPultrafine   -178     -179 -179 -177 -176     -178 -178 -176   -178 -176  
B3PW91 -207 -192 -192 -193 -193 -193 -192 -191 -191 -193 -192 -192 -191        
mPW1PW91 -213 -195 -195 -197 -197 -197 -196 -195 -195 -197 -197 -197 -196   -197 -196  
M06-2X -205 -179 -179 -178   -174 -173 -172 -172 -172 -172 -173 -171   -174 -171  
PBEPBE -201 -189 -189 -190 -190 -190 -189 -188 -188 -191 -189 -190 -188   -190 -188  
PBEPBEultrafine   -189     -190 -190 -189 -188     -189 -190 -188   -190 -188  
PBE1PBE -214 -196 -196 -197 -197 -197 -196 -195 -195 -197 -197 -197 -196   -198 -196  
HSEh1PBE -214 -196 -196 -197 -197 -197 -196 -195 -195 -197 -197 -197 -196   -197 -195  
TPSSh   -197 -197 -197 -200 -200 -199 -198     -199 -199 -199   -200 -199  
wB97X-D     -180   -179   -178   -178   -179 -178 -178     -178  
B97D3   -191     -189   -188   -187             -189  
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
Moller Plesset perturbation MP2 -251 -172 -172 -170 -191 -191 -191 -189 -189 -185 -191 -191 -183 -178 -191 -181 -177
MP2=FULL -251 -172 -172 -170 -191 -191 -190 -189 -189 -184 -191 -191 -182 -178 -191 -181 -177
ROMP2 -71 11 11 17 631 631 146 165 165 204 149 133 227   147    
MP3         -184   -184       -185 -184 -176        
MP3=FULL         -184   -183       -185 -184 -175        
MP4         -177       -176   -178 -178 -169   -178 -168  
MP4=FULL         -177       -175     -178 -169   -178 -167  
B2PLYP -195 -180 -180 -180 -180 -180 -180 -178 -178 -178 -180 -180 -177   -180 -176  
B2PLYP=FULL -195   -179 -180   -180   -178 -178 -178 -180 -180 -176   -180 -176  
Configuration interaction CID   -165 -165 -163 -179     -178                  
CISD   -160 -160 -174 -181     -180                  
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
Quadratic configuration interaction QCISD   -178 -178 -178 -171 -171 -171 -170 -170 -164 -175 -172 -164   -172 -162  
QCISD(T)         -164           -166 -165 -156   -165 -154  
QCISD(T)=FULL         -164   -164         -165 -155 -151 -164 -153 -151
QCISD(TQ)         -163   -163         -160 -154 -150 -165 -152 -149
QCISD(TQ)=FULL         -163   -162         -163 -153 -150 -164 -151 -149
Coupled Cluster CCD   -155 -155 -152 -168 -168 -168 -168 -168 -161 -171 -168 -161   -169 -160  
CCSD         -170         -163 -175 -171 -163 -159 -172 -162 -159
CCSD=FULL         -170         -162 -175 -171 -162 -159 -171 -161 -159
CCSD(T)         -163           -165 -164 -155 -151 -164 -154 -150
CCSD(T)=FULL         -163           -165 -163 -154 -151 -163 -153 -150
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

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -305 -237 -315 -240 -314 -316
density functional B3LYP -181 -180 -181 -181 -181 -181
Moller Plesset perturbation MP2 -176 -191 -173 -190 -175 -175
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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