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Calculated singlet - triplet Gaps for SiF2 (Silicon difluoride)

18 11 02 13 31
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 PM3  
composite G2 319
G3 317
G3B3 317
G4 317
CBS-Q 314

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 daug-cc-pVTZ
hartree fock HF 264 256 246 244 236 236 222 231 231 219   223 226 215 211 219 212 210 212
ROHF   256 246 244 236 236 222 231 231       226 215 211 219 212 210  
density functional LSDA 349   334 320 326 326 320 324 324 322     322 319   319 317    
BLYP 332 317 326 311 318 318 313 315 315 314   312 313 311          
B1B95 327   320 306 314 314 306 311 311 308   306 310 305   306 302    
B3LYP 327 316 324 309 316 316 310 313 313 311   309 311 308 307 308 307 306  
B3LYPultrafine         316                       307    
B3PW91 322 302 307 294 298 298 290 295 295 291   290 293 288          
mPW1PW91 318 299 304 291 294 294 286 291 291 286   286 289 284   284 282    
M06-2X 324 303 312 296 303 303 299 301 301 301 296 302 304 302   302 299    
PBEPBE 329 304 311 297 301 301 294 298 298 295   294 296 293   293 291    
HSEh1PBE 319 300 306 292 296 296 288 294 294 289   289 291 287   287 285    
TPSSh         290   283     283       282          
wB97X-D     319   318   310   317     311 307 310     307    
B97D3   305     306   302   305   303 301   302     300   299
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
Moller Plesset perturbation MP2 313 298 306 286 299 299 289 294 294 295   289 289 292 293 287 291 293  
MP2=FULL 314 299 309 287 302 302 292 297 297 301   293 291 295 299 289 295 299  
MP3         308   308                        
MP3=FULL         311   301                        
MP4   312     317       313         309          
B2PLYP=FULLultrafine         316               308 308          
Configuration interaction CID   293 303 282 291     284                      
CISD   293 302 282 290     284                      
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
Quadratic configuration interaction QCISD   304 318 295 312 312 303 308 308 307   304 303 303   301 302    
QCISD(T)         316             307 306 308   304 306    
Coupled Cluster CCD   303 319 295 313 313 304 309 309 309   305 305 305   302 303    
CCSD         313               303 304          
CCSD(T)         316             308 307 308 307 305 306 306  
CCSD(T)=FULL         318             310   310   306 309    
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

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 239 223 237 222 218 244     212
density functional B3LYP 304 305 304 305 288 312     307
PBEPBE                 291
Moller Plesset perturbation MP2 283 291 285 292 262 288     290
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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