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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
acetate anion CH3COO- CH3COOH Acetic acid

Bonding changes

Bond type H-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2  
G3  
G3B3  
G3MP2  
G4 1413
CBS-Q 1408

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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF 1959 1540 1540 1480 1499 1516 1471 1488 1506 1523   1481 1351 1515 1495 1471 1477 1495
density functional BLYP 1886 1537 1537 1477 1497 1510 1428   1481 1512       1501 1463     1463
B3LYP 1897 1536 1536 1477 1497 1511 1440 1471 1487 1514   1453 1459 1504 1471 1439 1444 1471
B3LYPultrafine         1497                       1444  
B3PW91 1895 1531 1531 1476 1496 1510 1450 1474 1490 1515       1506 1478     1478
mPW1PW91 1898 1527 1532 1476 1493 1507 1447 1471 1492 1516       1503 1476     1476
M06-2X     1526                              
PBEPBE 1888 1530 1530 1472 1493 1507 1433 1466 1482 1510     1454 1499 1466     1466
PBE1PBE         1494                          
HSEh1PBE   1403     1366   1319               1349      
TPSSh         1497   1448     1515         1477      
wB97X-D     1408                           1459  
B97D3   1417     1505   1327   1496   1331       1482   1454  
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 1970 1546   1474 1486 1512   1470 1501 1507   1336 1460 1512 1474 1433   1474
MP2=FULL   1546     1487 1513 1443 1470 1501 1508       1512 1477      
MP3         1499   1393                      
MP3=FULL         1499   1334                      
MP4         1498                          
B2PLYP         1492                   1471      
Configuration interaction CID         1499                          
CISD         1499                          
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   1566     1498 1531 1465 1483 1512 1518                
Coupled Cluster CCD         1500                          
CCSD         1499                          
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         1455 1474 1454 1471 1461 1461
density functional B3LYP         1445 1465 1439 1457 1452 1452
Moller Plesset perturbation MP2         1437 1450 1432 1445 1442 1441
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.