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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
cylopentadienyl anion C5H5- C5H6 1,3-Cyclopentadiene

Bonding changes

Bond type H-C changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1436
G3 1439
G3B3  
G3MP2  
G4 1439
CBS-Q 1432

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 1865 1557 1557 1546 1564 1567 1511 1540 1541 1571 1522 1542 1532 1509 1507 1532
density functional SVWN   1503     1492   1431       1437          
BLYP 1791 1546 1546 1533 1537 1539 1467 1500 1500 1535   1505 1488     1488
B1B95 1788 1538 1538 1530 1528 1534 1479 1530 1505 1532   1505 1490 1469 1473 1490
B3LYP 1798 1545 1545 1533 1538 1540 1476 1505 1505 1538 1484 1509 1493 1469 1473 1493
B3LYPultrafine         1538                   1473  
B3PW91 1795 1537 1537 1528 1533 1534 1480 1503 1503 1533   1507 1494     1494
mPW1PW91 1797 1532 1537 1527 1528 1530 1475 1499 1503 1533   1503 1494     1494
M06-2X     1515   1515                      
PBEPBE 1786 1532 1532 1521 1524 1525 1463 1491 1491 1523   1495 1480     1480
PBE1PBE         1528                      
HSEh1PBE   1533     1528   1474           1489      
TPSSh         1538   1484     1539     1499      
wB97X-D     1544   1540   1486   1509   1493 1486 1501   1485  
B97D3   1554     1547       1515           1484  
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 1880 1549 1549 1531 1521 1535   1484 1494 1516 1461 1496 1471   1445  
MP2=FULL   1549 5017 1531 1521 1536 1466 1483 1494     1496 1474      
MP3         1550                      
MP3=FULL         1550   1501                  
B2PLYP         1535               1488      
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   1582 1582 1564 1556 1569 1504 1522 1532     1533        
Coupled Cluster CCD   1581 1581 1563 1555 1568 1504 1520       1532        
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 1516 1535 1510 1528 1512 1512
density functional B3LYP 1505 1512 1491 1498 1503 1503
Moller Plesset perturbation MP2 1497 1493 1482 1471 1492 1492
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.