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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) TZVP 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 1515 1495 1471 1477 1495
density functional LSDA 1885 1515 1515 1454 1476 1489 1415 1444 1460 1491   1482 1445 1415   1445
SVWN   1515     1476   1415       1426          
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 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     1490   1490                      
PBEPBE 1888 1530 1530 1472 1493 1507 1433 1466 1482 1510   1499 1466     1466
PBE1PBE         1494                      
HSEh1PBE   1657     1622   1573           1602      
TPSSh         1497   1448     1515     1477      
wB97X-D     1535   1499   1453   1493   1464 1453 1481   1459  
B97D3   1538     1505       1496           1454  
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 1970 1546   1474 1486 1512   1470 1501 1507 1463 1512 1474 1433   1474
MP2=FULL   1546     1487 1513 1443 1470 1501 1508   1512 1477      
MP3         1499   1525                  
MP3=FULL         1499   1465                  
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) TZVP 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) TZVP 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)
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.