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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
magnesium monohydride anion MgH- MgH2 magnesium dihydride

Bonding changes

Bond type H-Mg changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1497
G3 1494
G3B3 1494
G3MP2 1484
G4 1497
CBS-Q 1501

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 cc-pV(T+d)Z
hartree fock HF 2602 1534 1536 1526 1532 1534 1515 1523 1526 1531 1558 1530 1522 1518 1508 1512 1513 1522
density functional LSDA 2491 1424 1495 1490 1493 1495 1479 1486 1488 1492   1490 1485   1472 1478   1485
SVWN   1494     1493   1479       1524              
BLYP 2529 1537 1538 1532 1536 1538 1518 1528 1529 1533   1531 1526          
B1B95 2540 1475 1536 1531 1535 1537 1521 1531 1531 1534   1531 1527   1512 1518   1527
B3LYP 2539 1540 1541 1535 1539 1541 1524 1532 1533 1537 1567 1536 1530 1527 1515 1521 1522  
B3LYPultrafine         1539                          
B3PW91 2544 1533 1534 1529 1534 1536 1522 1528 1530 1534   1531 1527          
mPW1PW91 2547 1529 1532 1527 1531 1532 1518 1525 1528 1532   1529 1526         1526
M06-2X     1526   1526                          
PBEPBE 2531 1518 1519 1515 1520 1521 1504 1513 1515 1519   1516 1512         1512
PBE1PBE         1525                          
HSEh1PBE   1524     1525   1512           1518          
TPSSh         1542   1529     1542     1536          
wB97X-D     1545   1540   1528   1535   1570 1556 1534     1526    
B97D3   1548     1546   1523   1540             1526    
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2 2603 1537 1531 1529 1527 1542 1524 1518 1537 1535 1589 1542 1536 1531 1515 1522 1524 1536
MP2=FULL 2604 1537 1530 1529 1526 1542 1523 1516 1536 1535   1542 1542 1537     1539  
MP3         1523   1532                      
MP3=FULL         1522   1521                      
MP4   1533     1519       1533       1532          
B2PLYP         1535               1531          
Configuration interaction CID   1533 1524 1525 1520     1511                    
CISD     1523 1525 1520     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 aug-cc-pVQZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   1531 4405 1523 1517 1533 1518 1509 1531 1528   1536 1531         1531
QCISD(T)                       1535 1529   1508 1517    
Coupled Cluster CCD   1532 1522 1524 1518 1534 1519 1509 1532 1529   1537 1532   1510 1520    
CCSD         1517                          
CCSD(T)                       1535 1529   1508 1517   1529
CCSD(T)=FULL         1516                          
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 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 1515 1528 1505 1513 1552 1689
density functional B3LYP 1531 1542 1523 1530 1563 1672
Moller Plesset perturbation MP2 1518 1521 1507 1508 1554 1695
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.