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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
formyl anion HCO- HOCH hydroxycarbene

Bonding changes

Bond type C=O lost 1
Bond type C-O gained 1
Bond type H-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1382
G3 1383
G3B3 1386
CBS-Q 1380

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1939 1538 1538 1498 1506 1523 1465 1484 1502 1525 1475 1509 1491 1480 1460 1465 1465
density functional LSDA 1869 1479 1479 1437 1455 1468 1383 1411 1428 1471   1449 1418   1376 1378  
BLYP 1877 1504 1504 1464 1477 1491 1401 1425 1443 1493   1465 1439        
B1B95 1873 1500 1500 1461 1477 1474 1416 1441 1459 1494   1473 1450   1410 1413  
B3LYP 1884 1510 1510 1471 1484 1499 1418 1441 1461 1501 1433 1478 1452 1439 1411 1414 1414
B3LYPultrafine         1484                     1414  
B3PW91 1881 1507 1507 1469 1484 1498 1426 1450 1467 1501   1481 1458        
mPW1PW91 1883 1509 1509 1471 1486 1500 1429 1453 1471 1503   1484 1461        
M06-2X     1481                            
PBEPBE 1875 1498 1498 1458 1473 1488 1404 1430 1449 1491   1466 1441        
PBE1PBE         1483                        
TPSSh         1483   1426     1499     1457        
wB97X-D     1513   1489   1431   1473   1443 1431 1463     1430  
B97D3   1507     1484       1455             1415  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 1908 1502 1502 1457 1475 1502 1422 1446 1476 1496 1442 1483 1456 1437 1406 1412 1411
MP2=FULL 1908 1502 1502 1457 1475 1503 1422 1446 1477 1497   1484 1459 1439     1413
MP3         1494                        
MP3=FULL         1494   1449                    
MP4   1505     1481       1478                
Configuration interaction CID   1529 1529 1484 1498     1474                  
CISD   1527 1527 1483 1497     1472                  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   1525 1525 1479 1494 1521 1446 1467 1496 1515   1503 1476        
QCISD(T)         1489             1498 1470   1423 1429  
Coupled Cluster CCD   1527 1527 1481 1496 1523 1450 1470 1499 1517   1506 1479   1434 1442  
CCSD         1470                        
CCSD(T)         1489             1499 1471   1423 1430  
CCSD(T)=FULL         1489                        
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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 1474 1485 1466 1472 1483 1482
density functional B3LYP 1451 1466 1433 1443 1457 1457
Moller Plesset perturbation MP2 1431 1448 1414 1431 1436 1435
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.