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Calculated Proton Affinity

20 10 26 10 44
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 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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF 1939 1538 1538 1498 1506 1523 1465 1484 1502 1525   1475 1509 1491 1480 1460 1465 1465 1464
density functional LSDA 1869 1479 1479 1437 1455 1468 1383 1411 1428 1471   1397 1449 1418   1376 1378    
BLYP 1877 1504 1504 1464 1477 1491 1401 1425 1443 1493   1419 1465 1439          
B1B95 1877 1507 1507 1469 1484 1484 1425 1450 1467 1501   1438 1480 1458   1418 1422    
B3LYP 1884 1510 1510 1471 1484 1499 1418 1441 1461 1501   1433 1478 1452 1439 1411 1414 1414  
B3LYPultrafine         1484               1478 1452   1411 1414    
B3PW91 1881 1507 1507 1469 1484 1498 1426 1450 1467 1501   1439 1481 1458          
mPW1PW91 1883 1509 1509 1471 1486 1500 1429 1453 1471 1503   1442 1484 1461   1423 1426    
M06-2X 1883 1507 1507 1467 1481 1494 1425 1445 1462 1496   1436 1477 1453   1420 1422    
PBEPBE 1875 1498 1498 1458 1473 1488 1404 1430 1449 1491   1421 1466 1441   1395 1398    
PBEPBEultrafine         1473               1466 1441   1395 1398    
PBE1PBE 1884 1506 1506 1467 1483 1483 1425 1450 1468 1500   1438 1480 1457   1418 1422    
HSEh1PBE 1884 1507 1507 1467 1482 1497   1449 1466 1500   1437 1480 1456   1417 1421    
TPSSh         1483   1426     1500       1457          
wB97X-D     1513   1489   1431   1473     1444 1431 1463     1430    
B97D3   1507     1484   1421   1455   1422 1436   1453     1415    
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1908 1502 1502 1457 1475 1502 1422 1446 1476 1496   1442 1484 1456 1437 1406 1412 1411  
MP2=FULL 1908 1502 1502 1457 1475 1503 1423 1446 1477 1497   1442 1484 1459 1439 1406 1416 1413  
MP3         1494                            
MP3=FULL         1494   1449                        
MP4   1505     1481       1478     1449 1488 1461   1413 1418    
MP4=FULL   1506     1481       1479       1489 1464   1413 1422    
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1525 1525 1479 1494 1521 1446 1467 1496 1515   1463 1503 1476   1430 1438    
QCISD(T)         1489             1458 1498 1470   1423 1429    
Coupled Cluster CCD   1527 1527 1481 1496 1523 1450 1470 1499 1517   1466 1506 1479   1434 1442    
CCSD         1495             1465 1505 1478 1461 1432 1440 1439  
CCSD=FULL         1495             1465 1505 1481 1462 1433 1443 1413  
CCSD(T)         1489             1458 1499 1471 1452 1423 1430 1429  
CCSD(T)=FULL         1489             1458 1499 1474 1453 1424 1433 1430  
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1474 1485 1466 1472 1483 1482     1479
density functional B3LYP 1451 1466 1433 1443 1457 1457     1438
PBEPBE                 1427
Moller Plesset perturbation MP2 1431 1449 1414 1431 1436 1435     1439
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.