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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Gallium atom anion Ga- GaH Gallium monohydride

Bonding changes

Bond type H-Ga gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1554
G3 1554
G3B3 1554
G4 1554
CBS-Q 1554

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 2221 1530 1522 1530 1532 1540 1509 1513 1517 1545 1546 1542 1534 1516 1501 1505 1505
density functional LSDA 2632 1546 1546 1562 1559 1566 1517 1533 1535 1571 1569 1565 1559   1513 1522  
SVWN   1568     1559 1566 1517 1533 1535 1571   1565 1559   1513 1522  
BLYP 2698 1614 1588 1607 1601 1608 1543 1570 1573 1612 1612 1605 1599        
B1B95 1667 1581 1581 1594 1594 1594 1553 1570 1572 1606 1605 1600 1594   1549 1557  
B3LYP 1705 1606 1586 1601 1598 1605 1554 1572 1574 1610 1609 1603 1597 1573 1550 1559 1556
B3LYPultrafine         1598             1603 1597   1550 1559  
B3PW91 1682 1585 1569 1583 1582 1589 1548 1560 1563 1594 1592 1588 1582        
mPW1PW91 1650 1579 1564 1577 1577 1584 1544 1557 1559 1590 1588 1584 1578   1541 1547  
M06-2X 1565 1595 1576 1575 1576 1583 1549 1557 1559 1582 1593 1584 1583   1541 1553  
PBEPBE 2659 1581 1560 1578 1575 1581 1528 1549 1552 1587 1586 1581 1575   1527 1536  
PBEPBEultrafine         1575             1581 1575   1528 1536  
PBE1PBE 1644 1558 1558 1572 1572 1572 1537 1551 1553 1584 1583 1579 1572   1534 1541  
HSEh1PBE 1713 1575 1560 1574 1574 1581   1551 1554 1586 1584 1580 1574   1534 1540  
TPSSh                   1602              
wB97X-D     1592   1609   1579   1594   1621 1579 1612     1580  
B97D3   1624     1612       1604             1590  
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 2298 1568 1540 1569 1545 1568 1535 1530 1554 1573 1587 1580 1582 1566 1539 1558 1561
MP2=FULL 2306 1569 1541 1572 1544 1569 1536 1529 1556 1578 1588 1581 1590 1576 1542 1570 1579
MP3         1548   1539                    
MP4   1585     1551       1564   1598 1592 1591   1549 1566  
MP4=FULL   1585     1551       1566     1594 1599   1552 1578  
Configuration interaction CID   1583 1549 1585 1551     1537                  
CISD   1585 1550 1587 1552     1538                  
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   1588 1553 1589 1555 1578 1544 1541 1567 1585 1600 1595 1594   1553 1570  
QCISD(T)         1555           1601 1595 1593   1552 1568  
Coupled Cluster CCD   1586 1552 1588 1554 1577 1544 1540 1566 1585 1600 1594 1594   1552 1569  
CCSD         1555           1600 1595 1594 1577 1553 1570 1572
CCSD=FULL         1555           1601 1596 1601 1586 1555 1580 1586
CCSD(T)         1555           1601 1595 1593 1576 1552 1568 1570
CCSD(T)=FULL         1555           1602 1597 1600 1584 1555 1578 1584
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 1571   1578   1540 1535
density functional B3LYP 1635   1642   1598 1595
Moller Plesset perturbation MP2 1602   1610   1582 1576
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.