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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
phenyl anion C6H5- C5H6 Propellane

Bonding changes

Bond type H-C changed by +1
Bond type C:C lost 6
Bond type C-C gained 7
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1 -98536
G2MP2 -98511
G2 -98537
G3 -98661
G3B3 -98664
CBS-Q -98549

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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF -96484 -97581 -97581 -98130 -98031 -98027 -98092 -98076 -98073 -98029   -98109 -98062 -98096 -98095 -98113 -98113
density functional LSDA -96518 -97554 -97554 -98096 -98038 -98037 -98110 -98107 -98105 -98047   -98141 -98074 -98131 -98122 -98152  
BLYP -97081 -98105 -98105 -98665 -98617 -98615 -98698 -98687 -98685 -98628   -98724 -98661 -98712      
B1B95 -97064 -98079 -98079 -98630 -98558 -98558 -98622 -98612 -98610 -98564   -98646 -98595 -98632 -98634 -98651  
B3LYP -97115 -98147 -98147 -98702 -98641 -98639 -98715 -98706 -98704 -98651   -98742 -98683 -98730 -98730 -98752  
B3LYPultrafine         -98641               -98682 -98730 -98730 -98752  
B3PW91 -97069 -98088 -98088 -98641 -98575 -98573 -98638 -98633 -98630 -98582   -98664 -98612 -98652      
mPW1PW91 -97083 -98104 -98104 -98657 -98588 -98586 -98652 -98645 -98643 -98595   -98676 -98625 -98664 -98664 -98683  
M06-2X -97096 -98101 -98101 -98651 -98568 -98566 -98631 -98624 -98622 -98576   -98658 -98608 -98648 -98646 -98665  
PBEPBE -97201 -97994 -97994 -98553 -98496 -98494 -98569 -98557 -98555 -98503   -98591 -98536 -98579 -98582 -98603  
PBEPBEultrafine         -98496               -98536 -98578 -98582 -98602  
PBE1PBE -96988 -98010 -98010 -98564 -98493 -98493 -98558 -98549 -98546 -98499   -98581 -98530 -98569 -98569 -98588  
HSEh1PBE -96999 -98021 -98021 -98575 -98504 -98502 -98795 -98561 -98559 -98510   -98594 -98541 -98581 -98581 -98600  
TPSSh                   -98613              
wB97X-D     -98095   -98580   -98645   -98636     -98669 -98651 -98656   -98674  
B97D3   -98060     -98556   -98628   -98615   -98657 -98652   -98639   -98662  
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -96561 -97705 -97705 -98262 -98300 -98283 -98372 -98366 -98350 -98351   -98613 -98328 -98435 -98399 -98692  
MP2=FULL -96562 -97709 -97709 -98265 -98312 -98294 -98383 -98414 -98397 -98356   -98657 -98334 -98467 -98403 -98735  
MP3         -98312                        
MP4   -97728     -98335       -98380     -98639 -98358 -98468 -98425    
MP4=FULL   -97733     -98347       -98430       -98363 -98725 -98429    
Configuration interaction CID   -97912 -97912 -98462 -98221     -98505                  
CISD   -97912 -97912 -98463 -98223     -98274                  
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -97725 -97725 -98283 -98316 -98298 -98379 -98376 -98359 -98359   -98619 -98339 -98438 -98399    
QCISD(T)         -98335             -98638 -98358 -98688 -98424    
Coupled Cluster CCD   -97722 -97722 -98278 -98308 -98291 -98371 -98370 -98353 -98354   -98615 -98334 -98433 -98395    
CCSD         -98314             -98619 -98338 -98663 -98622    
CCSD=FULL         -98551             -98664 -98343   -98402    
CCSD(T)                       -98638 -98358 -98465      
CCSD(T)=FULL         -98346             -98684 -98363 -98723      
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 aug-cc-pVDZ aug-cc-pVTZ 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 -13103 -13005 -13126 -13050 -98171 -98170     -98108
density functional B3LYP -13477 -13417 -13513 -13467 -98737 -98736     -98742
PBEPBE                 -98590
Moller Plesset perturbation MP2 -13214 -13258 -13476 -13545 -98295 -98296     -98447
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.