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Calculated doublet - quartet Gaps for B (Boron atom)

18 11 02 13 31
Vibrational zero-point energy (zpe) has not been included. Click on an entry for details including zpe.
doublet - quartet gaps in kJ mol-1.
Negative values indicate that the quartet state has a lower energy than the doublet state.
Methods with predefined basis sets
composite G4 355

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 daug-cc-pVTZ
hartree fock HF   212 212 203 226 206 210 211   209 212 212 210 214 212   215     212
ROHF 193 212 212 202 199 199 203 202 202 199 202 202 202 205 202 201 206 202 201  
density functional LSDA 309     310 312     311     311 311 310     310   311 311  
BLYP   360 360 355 357 357 357 354     355 355 353 356 355 354   355 355  
B1B95                     320 320 319         321    
B3LYP   352 352 347 349 349 350 348   351   348 347 350 348   350      
B3LYPultrafine 349 352 352 347 349 349 350 348 348 351 348 348 347 350 348 348 350 349 348  
B3PW91   311 311 307 310 310 311 309   312 309 309 308 311 309 309   310 309  
mPW1PW91   310     307 307 308 306     308 308 306 308 307 308   308 308  
M06-2X 379 380 380 369 369 369 370 367 367 370 367 367 366 369 367   370 367 367  
PBEPBE                     316 316 315 318   316     316  
PBEPBEultrafine 316 320 320 316 319 319 318 316 316 320 316 316 315 318 317 316 318 317 316  
PBE1PBE 307 314 314 309 312 312 312 311 311 313 311 311 310 313 312 311 314 312 311  
HSEh1PBE 307 314 314 309 312 312 312 311 311 314 311 311 310 313 312 311 313 312 311  
TPSSh         343   342     344         341          
wB97X-D     302   299   299   300       298 299 299     299    
B97D3   398     384   385   387   387   385   386     386    
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 daug-cc-pVTZ
Moller Plesset perturbation MP2   261 261 253 281 281 285 290   293 298 298 287 288 298   290      
MP2=FULL 243 262 262 254 280 280 285 290   293 298 298 287 289 298   291 299    
ROMP2   202 202 193 178 178 182 178 178 172 172 172 178 184 172 170 183 172 169  
MP3 270 284 284 277   307 311 318 318 319 323 323 314 370 320 326 319 324 326  
MP3=FULL         306   310                          
MP4 284   295 289   318 322 329 329 331 333 334 325 328 333 337 330 333 337  
MP4=FULL 285 295 295 290 317 317 321 329 329 329 332 332 324 329 333 335 331 333 335  
Configuration interaction CID 298 303 303 298 324 324 327 334 334 335 338 338 330 334 338 340 336 339 340  
CISD 298 303 303 298 325 325 329 335 335 337 340 340 331 336 340 342 338 340 342  
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD 298 303 303 298 325 325 329 335 335 337 340 340 331 336 340 342 338 341 342  
QCISD(T) 298             338 338 340 343 343 334     345 340 344 346  
Coupled Cluster CCD 298 303 303 298 324 324 327 334 334 335 338 338 330 334 338 340 336 339 340  
CCSD 298             335 335 337 340 340 331   340 342 338 340 342  
CCSD=FULL 298 304 304 299 324 324 327 334 334 335 337 337 330 336 338 339 338 338 339  
CCSD(T) 298             337 337 340 343 343 334   343   340 344    
CCSD(T)=FULL 298 305 305 300   326 319 337 337 338 341 341 333              
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 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 210 211 208 211 207 207     211
ROHF 209 206 208 205 207 207      
density functional LSDA 317 318 316 318 308 309      
BLYP 352 354 352 355 352 352      
B1B95   312 310 313 317 317      
B3LYP 347 349 347 349 345 345     347
B3LYPultrafine 347 349 347 349 345 345      
B3PW91 315 318 315 317 305 305      
mPW1PW91 306 308 305 308 304 304      
M06-2X 355 361 355 361 20180 19832      
PBEPBE 303 306 303 306 313 313     316
PBEPBEultrafine 303 306 303 306 313 313      
PBE1PBE 303 305 302 305 307 307      
HSEh1PBE 304 306 303 306 307 307      
Moller Plesset perturbation MP2 261 285 264 288 259 260     296
MP2=FULL 261 285 264 288 259 260      
ROMP2 203 189 199 186 200 199      
MP3 286 312 290 315 284 284      
MP4 298 323 302 326 296 297      
MP4=FULL 298 323 302 326 296 296      
Configuration interaction CID 307 330 311 332 304 305      
CISD 308 331 311 334 305 306      
Quadratic configuration interaction QCISD 308 331 311 334 305 306      
QCISD(T) 308 332 312 335 306 306      
Coupled Cluster CCD 307 330 311 332 304 305      
CCSD 308 331 311 333 305 306      
CCSD=FULL 308 331 311 333 305 305      
CCSD(T) 308 332 312 335 306 306      
CCSD(T)=FULL 308 332 312 335 306 306      
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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