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III.D.10.

Calculated singlet - triplet Gaps for SiF2 (Silicon difluoride)

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
composite G1 317
G2MP2 319
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 264 256 246 244 236 236 222 231 231 219 223 226 215 211 219 212 210
ROHF   256 246 244 236 236 222 231 231     226 215 211 219 212 210
density functional LSDA 349 334 334 320 326 326 320 324 324 322   322 319   319 317  
BLYP 333 317 326 311 318 318 313 315 315 314   313 311        
B1B95 327 321 321 306 314 314 306 311 311 308   310 305   306 302  
B3LYP 328 316 324 309 316 316 310 314 314 311 309 311 308 307 309 307 306
B3LYPultrafine         316                     307  
B3PW91 322 302 307 294 298 298 290 295 295 291   293 288        
mPW1PW91 318 299 304 291 294 294 286 291 291 286   289 284   284 282  
M06-2X 324 304 312 296 304 304 299 301 301 301   304 302   302 299  
PBEPBE 329 305 311 297 301 301 294 298 298 295   296 293   293 291  
HSEh1PBE 319 301 306 292 297 297 288 294 294 289   291 287   287 285  
TPSSh         291   283           282        
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   291 295 299 289 295 299
ROMP2 264 251 251 226 243 243 229 237 237 224   226 222   224    
MP3         308   308                    
MP3=FULL         311   301                    
MP4   312     317       313       309        
Configuration interaction CID   293 303 282 291     284                  
CISD   293 302 282 290     284                  
Quadratic configuration interaction QCISD   304 318 295 312 312 303 308 308 307   303 303   301 302  
QCISD(T)         316             306 308        
Coupled Cluster CCD   303 319 295 313 313 304 309 309 309   305 305   302 303  
CCSD         313             303 304        
CCSD(T)         316             307 308 307 305 306 306
CCSD(T)=FULL         318             307 310   306 309  

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 239 223 237 222 218 244
density functional B3LYP 304 305 304 305 288 312
Moller Plesset perturbation MP2 283 291 285 292 262 288
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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