return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity

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) TZVP 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 1502 1480 1453 1460 1480
density functional LSDA 1898 1500 1500 1431 1457 1470 1393 1428 1446 1474   1468 1428 1394   1428
SVWN   1500     1457   1393       1406          
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 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     1474   1474                      
PBEPBE 1906 1520 1520 1453 1478 1492 1413 1454 1471 1496   1489 1453     1453
PBE1PBE         1479                      
HSEh1PBE   1623     1586   1533           1566      
TPSSh         1483   1429     1502     1464      
wB97X-D     1522   1483   1432   1481   1446 1432 1466   1440  
B97D3   1529     1490       1485           1436  
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 1984 1535 1535 1455 1471 1498   1459 1492 1493 1448 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) TZVP 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) 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 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.