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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
nitrogen sulfide anion NS- HNS HNS

Bonding changes

Bond type H-N gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1511
G3 1509
G3B3 1517
CBS-Q 1505

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 2030 1540 1578 1506 1362 1580 1533 1556 1565 1587   1594 1572 1557 1532 1539 1540
density functional LSDA 2085 1625 1625 1561 1591 1599 1516 1563 1572 1598   1613 1567   1513 1515  
SVWN                     1339            
BLYP 2095 1628 1642 1578 1483 1618 1529 1581 1589 1618   1631 1587        
B1B95 2066 1625 1625 1563 1602 1602 1543 1582 1591 1612   1622 1589   1540 1544  
B3LYP 2077 1612 1630 1565 1603 1612 1536 1578 1587 1613   1624 1586 1566 1532 1536 1536
B3LYPultrafine         1603                     1430  
B3PW91 2076 1609 1627 1566 1604 1612 1546 1583 1592 1614   1624 1589        
mPW1PW91 2072 1606 1624 1563 1602 1611 1546 1582 1592 1613   1623 1589   1420 1429  
M06-2X     1465                            
PBEPBE 2096 1624 1637 1576 1607 1616 1534 1582 1591 1615   1628 1588   1423 1430  
TPSSh         1463   1425     1478     1461        
wB97X-D     1476   1467   1430   1459   1450 1430 1468     1439  
B97D3   1471     1482       1469             1442  
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 2186 1666 1663 1615 1511 1656 1581 1497 1641 1629   1665 1613   1559 1557  
MP2=FULL 2187 1666 1663 1616 1632 1657 1582 1615 1642 1630   1665 1617 1586 1471 1486 1555
MP3         1623                        
MP3=FULL         1492   1471                    
MP4   1650     1623       1636       1512        
Configuration interaction CID   1631 1645 1584 1616     1601                  
CISD   1624 1641 1574 1611     1597                  
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   1627 1648 1571 1612 1636 1566 1598 1623 1613   1647 1599   1434 1445  
QCISD(T)         1616             1652 1602        
Coupled Cluster CCD   1645 1658 1596 1624 1648 1583 1609 1634 1623   1658 1609   1562 1561  
CCSD         1616             1519 1486        
CCSD(T)         1497             1653 1602 1476 1547 1547  
CCSD(T)=FULL         1497             1534 1502   1449 1463  
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 1486 1547 1485 1546 1510 1519
density functional B3LYP 1532 1569 1529 1566 1561 1567
Moller Plesset perturbation MP2 1589 1599 1584 1594 1612 1616
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.