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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Formaldehyde H2CO CH3O+ Methoxy cation

Bonding changes

Bond type H-C changed by +1
Bond type C=O lost 1
Bond type C-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 245
G3 257
G3B3 276
G4 347
CBS-Q 323

Proton Affinities in kJ/mol
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 876 584 584 553 503 509 499 500 506 506 504 507 501 498 499 498 497
density functional LSDA 634 406 406 393 383 388 370 370 376 389 369 389 373   371 368  
SVWN   406     383 388 370 370 376 389   389 373   371 368  
BLYP 675 450 450 434 422 428 406 410 415 428 404 426 409   405 403  
B1B95 669 436 436 421 411 398 395 398 403 411 403 411 406   402 401  
B3LYP 684 447 447 431 415 421 402 405 410 421 401 420 405 401 402 400 399
B3LYPultrafine   447     415 421 402 405     401 420 405   402 400  
B3PW91 683 449 449 436 420 426 411 412 417 427 412 426 415   412 410  
mPW1PW91 689 454 452 439 425 430 415 417 420 429 414 430 419   414 413  
M06-2X 664 418 -1271 409 388 394 380 380 384 391 378 393 378   380 375  
PBEPBE 670 447 447 433 422 428 409 412 418 429 409 427 413   409 408  
PBEPBEultrafine   447     422 428 409 412     409 427 413   409 408  
PBE1PBE 689 450 450 437 420 413 411 413 419 427 412 426 415   412 410  
HSEh1PBE 690 449 449 436 420 425 340 412 418 426 410 426 414   411 409  
TPSSh         434   424     440     428        
wB97X-D     442   410   401   408   404 415 407     403  
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 719 391 391 357 332 345 256 332 343 332 333 350 322 309 323 312 305
MP2=FULL 719 390 390 356 332 345 328 332 343 333 333 350 323 310 324 314 306
MP3         379   379       387 397 374        
MP3=FULL         379   379                    
MP4   413     366       374   365 383 354   357 344  
MP4=FULL   413     365       374     383 355   357 346  
B2PLYP         392         397     383     376  
B2PLYP=FULLultrafine         436                        
Configuration interaction CID   450 450 421 394     395                  
CISD   383 454 428 402     402                  
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   442 442 416 395 405 391 396 405 395 398 409 389   390 382  
QCISD(T)         389     387     389 403 379   382 372  
QCISD(TQ)         391   387         404 382   384    
Coupled Cluster CCD   433 433 402 378 391 376 380 390 377 384 394 371   373 364  
CCSD         394         394 397 408 387 377 389 380  
CCSD=FULL         394         395 397 408 388 377 389 382  
CCSD(T)         389 400   386     388 402 379 367 381 371 365
CCSD(T)=FULL         388           388 402 379 368 382 372 365
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

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 566 512 565 509 565 565
density functional B3LYP 442 423 437 416 431 431
Moller Plesset perturbation MP2 367 333 355 329 353 352
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.