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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) 6-311+G(3df,2p) TZVP Def2TZVPP 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 1479 1509 1491 1480 1460 1465 1465
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 1438 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 1466 1481 1494 1425 1445 1461 1496   1436   1477 1453   1420 1422  
PBEPBE 1875 1498 1498 1458 1473 1488 1404 1430 1449 1491   1421 1427 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     1499         1457        
wB97X-D     1513   1489   1431   1473     1443   1431 1463     1430  
B97D3   1507     1484   1421   1455   1422       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 Def2TZVPP 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 1439 1483 1456 1437 1406 1412 1411
MP2=FULL 1908 1502 1502 1457 1475 1503 1422 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   1505     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 Def2TZVPP 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   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 Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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.