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Calculated Proton Affinity

20 10 26 10 44
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 G2 321
G3 333
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) 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 876 584 584 553 503 509 499 500 506 506   504 507 501 498 499 498 497 499
density functional LSDA   406 406     388 370   376 389   369 389 373   371 368    
BLYP 675 450 450 434 422 428 406 410 415 428   404 426 409   405 403    
B1B95 672 443 443 429 411 411 402 405 409 417   403 417 406   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 689 452 452 439 422 428 413 415 420 429   414 428 417   414 413    
M06-2X 664 418 418 409 388 393 379 380 384 391   378 393 378   380 374    
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 689 450 450 437 420 420 411 413 419 427   412 426 415   412 410    
HSEh1PBE 690 449 449 436 420 425 410 412 418 426   410 426 414   411 409    
TPSSh 696 463 463 449 434 439 424 427 432 440   424 440 428 424 425 423 422  
wB97X-D 685 442 442 428 410 415 401 403 408 416   404 416 407 404 402 403 332  
B97D3                     420                
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 719 391 391 357 332 345 328 332 343 332   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   438 438 408 379 393 379 382 394 379   387 397 375   375 367    
MP4   413     366       374     365 383 354   357 344    
MP4=FULL   413     365       374       383 355   357 346    
B2PLYP 693 429 429 409 392 400 382 385 392 397   383 401 383   381 376    
B2PLYP=FULL 693 429 429 409 392 400 382 385 392 397   383 401 383   381 377    
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) 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   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   397 408 387 377 389 381    
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

Proton Affinities in kJ/mol
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 566 512 565 509 565 565     499
density functional B3LYP 442 423 437 416 431 431     401
PBEPBE                 410
wB97X-D 442 419 437 414 433 433      
Moller Plesset perturbation MP2 367 333 355 329 353 352     318
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.