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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Copper atom anion Cu- CuH Copper monohydride

Bonding changes

Bond type H-Cu gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1429

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 aug-cc-pVTZ
hartree fock HF 6694 1768 1768 1556 1560 1571 1437 1486 1496 1576   1464 1464      
ROHF   1768 1768 1556 1560 1571 1437 1486 1496              
density functional LSDA 12266 2051 2051 1689 1690 1705 1422 1569 1583 1709            
BLYP   1253 1253 1731 1642 1746 1440 1603 1616 1750            
B1B95 12557   1971 1651 1653 1666 1427 1545 1557 1670            
B3LYP 12495 2238 2238 1687 1689 1701 1447 1576 1588 1706   1484 1463      
B3LYPultrafine         1689                     1451
B3PW91 6754 2215 2215 1688 1683 1696 1460 1580 1593 1707            
mPW1PW91 6733 2170 2170 1671 1673 1686 1459 1573 1586 1690            
M06-2X     1732                          
PBEPBE 6347 1492 1492 1716 1718 1732 1444 1599 1613 1735     1458      
PBE1PBE         1668                      
TPSSh         1711   1473     31780         1499  
wB97X-D     16123   1684   1454   1586     1486   1454 1471 1456
B97D3   28162     8981   1457   1611   1462       1481 1460
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 aug-cc-pVTZ
Moller Plesset perturbation MP2   1914 1914 1619 1613 1645 1459 1568 1607 1644   1514 1493      
MP2=FULL   1912 1912 1619 1618 1653 1460 1574 1614 1658            
ROMP2     2411 2213 2353 2385 2390 2534 2574 2561            
MP3         1569                      
MP3=FULL         1565   1443                  
MP4   1926     1608       1627              
B2PLYP                             1474  
Configuration interaction CID   1898 1898 1589 1589     1543                
CISD   1908 1908 1600 1597     1546                
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 aug-cc-pVTZ
Quadratic configuration interaction QCISD   1935 1935     1674 1458 1575 1610 1648            
QCISD(T)         1561                      
Coupled Cluster CCD   1910 1910 1575 1575 1605 1449 1558 1594 1605            
CCSD         1597                      
CCSD(T)         1599                      
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 aug-cc-pVTZ

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         1463   1464   1489 1432
density functional B3LYP         1464   1465   1484 1442
Moller Plesset perturbation MP2         1460   1462   1481 1443
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.