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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
formate anion HCO2- HCOOH Formic 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 1397
CBS-Q 1393

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 1527 1527 1460 1483 1501 1452 1474 1493 1508   1463 1470 1502 1480 1453 1460 1480
density functional BLYP 1910 1529 1529 1459 1483 1496 1409 1456 1472 1499       1491 1450     1450
B3LYP 1911 1525 1525 1457 1481 1495 1420 1459 1476 1500   1435 1442 1493 1457 1421 1426 1457
B3LYPultrafine         1481                       1426  
B3PW91 1907 1519 1519 1455 1481 1495 1430 1461 1478 1500       1494 1463     1463
mPW1PW91 1908 1516 1519 1456 1478 1493 1428 1459 1480 1501       1491 1462     1462
M06-2X     1516   1474                          
PBEPBE 1906 1520 1520 1453 1478 1492 1413 1454 1471 1496     1438 1489 1453     1453
PBE1PBE         1479                          
HSEh1PBE   1465     1424   1373               1407      
TPSSh         1483   1429     1502         1464      
wB97X-D     1522   1483   1432   1481     1446   1432 1466   1440  
B97D3   1529     1490   1430   1485   1436       1468   1436  
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 1984 1535 1535 1455 1471 1498   1459 1492 1493   1448 1446 1503 1462 1416   1462
MP2=FULL   1535     1471 1498 1424 1459 1493 1494       1503 1465      
MP3         1484   1455                      
MP3=FULL         1484   1447                      
MP4         1478                          
B2PLYP         1477                   1458      
Configuration interaction CID         1484                          
CISD         1483                          
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   1547     1483 1510 1440 1472 1504 1505                
QCISD(T)         1481                          
Coupled Cluster CCD         1485                          
CCSD(T)=FULL         1482                          
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         1434 1457 1434 1454 1444 1444
density functional B3LYP         1424 1449 1419 1441 1436 1436
Moller Plesset perturbation MP2         1418 1435 1415 1431 1429 1428
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.