National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
Phosphine PH3 H2CO+ formaldehyde cation

Bonding changes

Bond type H-P lost 3
Bond type C=O gained 1
Bond type H-C gained 2
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 -600568
G3 -601109
G3B3 -601100
G3MP2 -600562
G4 -601096
CBS-Q -600554

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 cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF -594773 -598159 -598442 -601073 -601050 -601056 -601055 -601028 -601042 -601046 -601030 -601013 -601076 -601034 -601026 -601068 -601033 -601025 -601041 -601066 -601032
density functional LSDA   -597499 -597780     -600424 -600425   -600424 -600413     -600451 -600404   -600446          
BLYP -594966 -598365 -598624 -601303 -601286 -601290 -601292 -601277 -601286 -601276 -601278 -601248 -601313 -601272   -601307 -601271   -601278 -601306 -601271
B1B95 -595153 -598806 -598806 -601469 -601451 -601442 -601454 -601434 -601443 -601442 -601443 -601418 -601473 -601435   -601467 -601435   -601441   -601441
B3LYP -595021 -598413 -598679 -601346 -601328 -601332 -601333 -601314 -601324 -601320 -601316 -601290 -601354 -601313 -601303 -601348 -601313 -601303 -601319 -601347 -601312
B3LYPultrafine   -598413     -601328 -601332 -601333 -601314   -601320 -601316 -601290 -601354 -601313   -601348 -601313     -601347 -601312
B3PW91 -595004 -598405 -598670 -601338 -601319 -601322 -601322 -601303 -601312 -601310 -601304 -601279 -601343 -601303   -601336 -601302   -601309 -601335 -601301
mPW1PW91 -595084 -598485 -598750 -601415 -601396 -601399 -601400 -601380 -601389 -601388 -601381 -601357 -601421 -601380   -601414 -601379   -601386 -601412 -601379
M06-2X -595029 -598418 -598697 -601348 -601332 -601335 -601335 -601319 -601327 -601321 -601320 -601300 -601346 -601323   -601339 -601322     -601338 -601322
PBEPBE -594835 -598240 -598499 -601175 -601157 -601159 -601160 -601146 -601154 -601148 -601147 -601120 -601184 -601144   -601178 -601143   -601149 -601177 -601143
PBEPBEultrafine   -598240     -601157 -601159 -601160 -601146   -601148 -601147 -601120 -601184 -601144   -601178 -601143     -601177 -601143
PBE1PBE -594945 -598608 -598608 -601272 -601252 -601252 -601255 -601236 -601245 -601244 -601237 -601215 -601278 -601238   -601271 -601237     -601270 -601237
HSEh1PBE -594961 -598357 -598622 -601287 -601267 -601270 -601270 -601251 -601260 -601258 -601252 -601229 -601293 -601252   -601286 -601251     -601285 -601251
TPSSh -594978 -598404 -598663 -601327 -601312 -601315 -601315 -601294 -601303 -601302 -601296 -601273 -601333 -601296 -601285 -601326 -601296 -601285   -601324 -601295
wB97X-D -595050 -598449 -598718 -601385 -601369 -601374 -601373 -601353 -601362 -601362 -601354 -601328 -601414 -601351 -601341 -601388 -601350 -601341   -601387 -601349
B97D3 -595157 -598557 -598811 -601478 -601459 -601462 -601463 -601447 -601455 -601448 -601446 -601419 -601479 -601442 -601431 -601473 -601442 -601430   -601471 -601441
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 cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2                           -600616         -600622    
MP2=FULL                                     -600827    
MP3         -600681   -600716       -600619 -600656 -600758 -600638              
MP3=FULL   -597901 -598319 -600816 -600689 -600726 -600725 -600834 -600901 -600667 -600935 -600642 -600766 -600678   -600756 -600675        
MP4   -597865     -600654       -600646   -600587 -600624 -600732 -600607   -600720 -600603        
MP4=FULL   -597871     -600663       -600872   -600907   -600741 -600649   -600730 -600645        
B2PLYP                                 -601131        
B2PLYP=FULLultrafine         -601160                       -601146        
Configuration interaction CID   -597913 -598303 -600831 -600712     -600646     -600651   -600783 -600669              
CISD     -598285 -600811 -600697     -600632     -600639   -600769 -600656              
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 cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -597860 -602298 -600775 -600654 -600688 -600685 -600585 -600649 -600627 -600593 -600627 -600729 -600612   -600717 -600607   -600619    
QCISD(T)         -600642     -600569     -600575 -600611 -600718     -600706 -600591        
QCISD(T)=FULL         -600650   -600684       -600895   -600727 -600637 -600540 -600716 -600633 -600540      
QCISD(TQ)         -600643   -600675       -600578   -600720 -600598 -600557 -600707 -600594        
QCISD(TQ)=FULL         -600651   -600686       -600897   -600728 -600640   -600717 -600636        
Coupled Cluster CCD   -597896 -598292 -600812 -600684 -600718 -600716 -600615 -600679 -600655 -600622 -600658 -600759 -600640   -600746 -600636   -600647    
CCSD         -600659 -600694 -600691 -600591   -600632 -600598 -600633 -600735 -600617 -600578 -600722 -600613        
CCSD=FULL         -600668         -600646 -600914 -600618 -600743 -600657 -600562 -600732 -600653        
CCSD(T)         -600644 -600678 -600675 -600571 -600635 -600614 -600578 -600614 -600720 -600597 -600556 -600708 -600593 -600555 -600604    
CCSD(T)=FULL         -600652           -600897 -600601 -600729 -600639 -600543 -600718 -600635 -600542      
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 cc-pV(T+d)Z daug-cc-pVDZ 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 36454 36484 36446 36486 276877 -601024     -601013
density functional BLYP                 -601255
B1B95                 -601422
B3LYP 36986 37011 36983 37012 277812 -601304     -601295
B3LYPultrafine                 -601295
B3PW91                 -601284
mPW1PW91                 -601361
M06-2X                 -601305
PBEPBE                 -601126
PBEPBEultrafine                 -601126
PBE1PBE                 -601218
HSEh1PBE                 -601232
TPSSh                 -601277
wB97X-D 36981 37002 36977 37004 277707 -601337     -601333
B97D3                 -601426
Moller Plesset perturbation MP3                 -600622
MP3=FULL                 -600936
MP4                 -600592
MP4=FULL                 -600909
Configuration interaction CID                 -600653
CISD                 -600640
Quadratic configuration interaction QCISD                 -600596
QCISD(T)                 -600580
QCISD(T)=FULL                 -600897
QCISD(TQ)                 -600582
QCISD(TQ)=FULL                 -600899
Coupled Cluster CCD                 -600625
CCSD                 -600601
CCSD=FULL                 -600914
CCSD(T)                 -600582
CCSD(T)=FULL                 -600899
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.