return to home page

III.D.10.

Calculated singlet - triplet Gaps for Si (Silicon atom)

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

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF -216 -157 -165 -156 -162 -162 -160 -160 -160 -163 -160 -160 -162 -166 -162 -160 -162 -159 -160
density functional LSDA -165 -116 -114 -114 -112 -112 -108 -108 -108 -109 -105 -105 -108 -112 -107 -105 -108 -104 -105
SVWN -165 -116 -114 -114 -112 -112 -108 -108 -108 -109 -105 -105 -108 -112 -107 -105 -108 -104 -105
BLYP -165 -112 -112 -111 -110 -110 -106 -106 -106 -108 -103 -103 -106 -111 -106 -104 -106 -102 -103
B1B95 -172 -118 -119 -117 -117 -117 -114 -114 -114 -115 -111 -111 -115 -118 -113 -112 -114 -111 -111
B3LYP -167 -113 -114 -112 -112 -112 -109 -109 -109 -111 -106 -106 -109 -114 -109 -107 -109 -106 -106
B3LYPultrafine -167 -113 -114 -112 -112 -112 -109 -109 -109 -111 -106 -106 -109 -114 -109 -107 -109 -106 -106
B3PW91 -176 -125 -126 -124 -125 -125 -122 -122 -122 -124 -121 -121 -123 -126 -122 -121 -123 -120 -121
mPW1PW91 -180 -128 -130 -127 -129 -129 -126 -126 -126 -128 -124 -124 -127 -130 -126 -125 -127 -124 -125
M06-2X -165 -109 -109 -104 -103 -103 -100 -101 -101 -100 -97 -97 -101 -101 -97 -97 -98 -94 -97
PBEPBE -178 -127 -127 -126 -126 -126 -122 -123 -123 -124 -120 -120 -123 -127 -122 -121 -123 -120 -120
PBEPBEultrafine -178 -127 -127 -126 -126 -126 -122 -123 -123 -124 -120 -120 -123 -127 -122 -121 -123 -120 -120
PBE1PBE -181 -128 -130 -128 -129 -129 -127 -127 -127 -128 -125 -125 -128 -131 -127 -125 -127 -124 -125
HSEh1PBE -181 -128 -130 -127 -129 -129 -126 -126 -126 -128 -124 -124 -127 -131 -126 -125 -127 -124 -124
Moller Plesset perturbation MP2 -216 -157 -165 -156 -162 -162 -160 -160 -160 -163 -160 -160 -162 -166 -162 -317 -162 -159 -317
MP2=FULL -239 -157 -305 -203 -162 -162 -160 -160 -160 -350 -738 -738 -366 -166 -450 -428 -162 -452 -429
MP3 -244 -212 -303 -208 -162 -299 -298 -301 -301 -341 -342 -342 -316 -166 -162 -351 -322 -345 -351
MP4 -248 -157 -165 -156 -162 -309 -307 -160 -311 -353 -160 -355 -327 -333 -162 -363 -162 -159 -363
MP4=FULL -252 -232 -346 -223 -335 -335 -337 -638 -638 -399 -788 -788 -414 -346 -502 -477 -350 -504 -478
B2PLYP -182 -126 -130 -125 -128 -128 -125 -125 -125 -127 -123 -123 -126 -130 -125 -123 -126 -122 -123
B2PLYP=FULL -182 -126 -130 -125 -128 -128 -125 -125 -125 -127 -123 -123 -126 -130 -125 -123 -126 -122 -123
Configuration interaction CID -251 -220 -312 -217 -162 -309 -307 -160 -310 -350 -350 -350 -326 -332 -162 -358 -333 -352 -358
CISD -251 -157 -314 -217 -162 -310 -309 -312 -312 -351 -352 -352 -327 -333 -162 -359 -335 -354 -359
Quadratic configuration interaction QCISD -251 -157 -315 -156 -162 -162 -160 -160 -313 -352 -353 -353 -328 -166 -162 -361 -336 -355 -361
QCISD(T) -251 -157 -317 -156 -162 -162 -160 -160 -315 -358 -360 -360 -331 -166 -162 -368 -339 -362 -368
QCISD(TQ) -251 -221 -317 -218 -314 -314 -312 -315 -315 -359 139271 138767 -332 -337 -365 39844 -340 18459 55604
Coupled Cluster CCD -251 -157 -165 -156 -162 -162 -160 -160 -311 -351 -351 -351 -326 -166 -162 -160 -334 -354 -160
CCSD -251 -220 -165 -217 -162 -162 -160 -160 -313 -352 -160 -353 -328 -166 -162 -361 -162 -159 -360
CCSD=FULL -255 -234 -346 -226 -336 -336 -338 -637 -637 -396 -781 -781 -414 -347 -497 -472 -350 -498 -472
CCSD(T) -251 -157 -165 -156 -162 -162 -160 -160 -315 -358 -160 -160 -331 -166 -162 -368 -162 -159 -368
CCSD(T)=FULL -255 -235 -349 -226 -162 -339 -160 -642 -642 -403 -792 -792 -418 -166 -162 -482 -162 -159 -482

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -157 -166 -157 -166 -162 -158
density functional LSDA -113 -110 -112 -110 -118 -115
SVWN -113 -110 -112 -110 -118 -115
BLYP -109 -110 -109 -110 -115 -112
B1B95 -112 -112 -112 -112 -117 -118
B3LYP -111 -113 -111 -113 -116 -113
B3LYPultrafine -111 -113 -111 -113 -116 -113
B3PW91 -123 -125 -123 -125 -127 -125
mPW1PW91 -127 -129 -126 -129 -131 -128
M06-2X -89 1295 -89 -87 -90 -106
PBEPBE -125 -126 -125 -125 -130 -127
PBEPBEultrafine -125 -126 -125 -125 -130 -127
PBE1PBE -128 -130 -127 -130 -132 -129
HSEh1PBE -127 -130 -127 -130 -132 -128
Moller Plesset perturbation MP2 -157 -166 -157 -166 -162 -158
MP2=FULL -188 -281 -195 -289 -193 -354
MP3 -201 -317 -209 -326 -205 -214
MP4 -206 -328 -215 -337 -210 -220
MP4=FULL -206 -328 -215 -337 -210 -380
B2PLYP -125 -130 -125 -130 -130 -126
B2PLYP=FULL -125 -130 -125 -130 -130 -126
Configuration interaction CID -208 -327 -218 -336 -213 -222
CISD -209 -329 -218 -337 -214 -222
Quadratic configuration interaction QCISD -209 -330 -218 -338 -214 -223
QCISD(T) -209 -332 -219 -341 -214 -223
QCISD(TQ) -209 -333 -219 -342 -214 -223
Coupled Cluster CCD -209 -328 -218 -336 -213 -222
CCSD -209 -330 -218 -338 -214 -223
CCSD=FULL -209 -330 -218 -338 -214 -382
CCSD(T) -209 -332 -219 -341 -214 -223
CCSD(T)=FULL -209 -332 -219 -341 -214 -383
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.
Browse
PreviousNext