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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Propargyl anion C3H3- C3H4 cyclopropene

Bonding changes

Bond type C=C changed by -1
Bond type H-C changed by +1
Bond type C-C gained 2
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G3  
G3B3  
G4 1461
CBS-Q 1454

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
hartree fock HF 1972 1537 1537 1541 1579 1583 1518 1540 1546 1580 1523 1549 1534 1527 1509 1517
density functional LSDA 1908 1529 1529 1534 1552 1554 1476 1501 1506 1547   1519 1492   1469  
SVWN                     1575          
BLYP 1886 1534 1534 1537 1553 1556 1469 1503 1508 1548   1518 1491      
B1B95 1921 1552 1552 1560 1578 1584 1514 1538 1543 1578   1550 1526   1502 1505
B3LYP 1907 1541 1541 1545 1565 1568 1489 1517 1523 1561 1512 1531 1508   1481 1484
B3LYPultrafine         1565                     1484
B3PW91 1919 1548 1548 1555 1575 1578 1511 1532 1537 1573   1546 1525      
mPW1PW91 1926 1547 1550 1558 1576 1579 1512 1534 1544 1577   1547 1527      
M06-2X     1576                          
PBEPBE 1905 1542 1542 1547 1564 1568 1490 1519 1524 1561   1533 1509      
PBE1PBE         1604                      
TPSSh         1581   1516     1578     1531      
wB97X-D     1557   1581   1515   1543   1521 1515 1531     1512
B97D3   1544     1572       1532             1494
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
Moller Plesset perturbation MP2 1869 1550 1550 1551 1587 1603   1539 1554 1580 1539 1555 1529   1488 1495
MP2=FULL   1550     1587 1604   1539 1555     1555 1534      
MP3         1595                      
MP3=FULL         1596   1537                  
MP4   1555     1581                      
B2PLYP                         1511      
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
Quadratic configuration interaction QCISD   1561 1561 1562 1587 1604 1528 1542 1558     1557        
QCISD(T)         1560                      
Coupled Cluster CCD   1572 1572 1574 1597 1614 1537 1551       1566 1543      
CCSD(T)         1585                      
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

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 1519 1554 1497 1529 1497 1497
density functional B3LYP 1515 1533 1489 1506 1501 1501
Moller Plesset perturbation MP2 1519 1554 1495 1527 1495 1494
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.