return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) 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
bicarbonate anion HCO3- H2CO3 Carbonic acid

Bonding changes

Bond type C=O changed by -1
Bond type C-O changed by +1
Bond type H-O changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1372
G3 1374
G3B3 1376
G4 1375
CBS-Q 1370

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
hartree fock HF 1902 1480 1480 1414 1456 1475 1429 1448 1467 1485   1438 1448 1478 1458 1431 1439
density functional BLYP 1857 1491 1491 1417 1456 1470 1384 1428 1445 1475       1470 1426    
B1B95 1846 1467 1467 1397 1442 1429 1391 1421 1439 1465       1459 1426 1393 1399
B3LYP 1859 1487 1487 1416 1457 1471 1398 1433 1450 1478   1410 1420 1472 1434 1399 1405
B3LYPultrafine         1457                       1405
B3PW91 1857 1484 1484 1416 1458 1473 1409 1437 1455 1480       1474 1442    
mPW1PW91 1859 1483 1483 1416 1458 1473 1410 1438 1456 1481       1475 1445    
M06-2X     1472   1450                        
PBEPBE 1857 1484 1484 1414 1455 1470 1392 1431 1448 1476     1417 1470 1432    
PBE1PBE         1456                        
HSEh1PBE   1482                         1441    
TPSSh         1457   1405     1479         1441    
wB97X-D     1487   1460       1457     1424   1411 1446   1421
B97D3   1491     1466   1407   1461   1414       1446   1416
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
Moller Plesset perturbation MP2 1929 1492 1492 1405 1441 1469 1398 1432 1465 1468   1420 1421 1479 1437 1392 1400
MP2=FULL 1929 1492 1492 1405 1442 1470 1398 1432 1466 1470       1480 1440   1404
MP3         1453                        
MP3=FULL         1454   1421                    
MP4   1495     1448       1472           1443    
Configuration interaction CID   1499 1499 1419 1454     1447                  
CISD   1498 1498 1418 1454     1447                  
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
Quadratic configuration interaction QCISD   1502 1502 1418 1452 1480 1413 1444 1477 1479       1490 1451    
QCISD(T)         1451                 1490 1448    
Coupled Cluster CCD   1504 1504 1420 1454 1482 1418 1446 1479 1481       1492 1453 1414  
CCSD         1453                        
CCSD(T)         1451                 1490 1448 1404  
CCSD(T)=FULL         12496                        
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

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         1384 1427 1387 1427 1394 1394
density functional B3LYP         1374 1417 1375 1415 1387 1387
Moller Plesset perturbation MP2         1359 1399 1359 1398 1368 1368
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.