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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
mercapto anion HS- H2S Hydrogen sulfide

Bonding changes

Bond type H-S changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1441
G3 1438
G3B3 1440
G3MP2 1422
G4 1447
CBS-Q 1434

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 2084 1435 1494 1423 1481 1491 1457 1450 1463 1501 1485 1515 1493 1482 1457 1468 1470 1497
density functional LSDA 2086 1451 1489 1434 1471 1478 1426 1423 1432 1486   1504 1466   1426      
SVWN   1451     1471   1426       1460              
BLYP 2110 1483 1520 1465 1501 1508 1448 1448 1457 1514   1532 1494          
B1B95 2083 1214 1510 1454 1497 1504 1459 1479 1465 1510   1525 1498   1457 1466    
B3LYP 2097 1472 1513 1455 1496 1504 1453 1450 1460 1511 1488 1527 1494 1480 1451 1460 1462 1497
B3LYPultrafine         1496                     1460    
B3PW91 2092 1466 1508 1453 1495 1502 1461 1457 1467 1510   1525 1497          
mPW1PW91 2089 1461 1507 1451 1492 1500 1459 1455 1467 1509   1522 1495          
M06-2X     -3390   1482                          
PBEPBE 2104 1473 1511 1457 1494 1502 1450 1449 1458 1508   1525 1493          
PBE1PBE         1490                          
HSEh1PBE   1461     1490   1456           1493          
TPSSh         1498   1464     1513     1500          
wB97X-D     1506   1493   1458   1464   1488 1506 1495     1466    
B97D3   1488     1512       1475             1473    
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 2125 1461 1511 1442 1492 1518   1452 1486 1498 1508 1535 1495 1475 1446 1455 1455 1481
MP2=FULL 2126 1461 1511 1442 1492 1519 1474 1452 1487 1500   1537 1498 1476 1448   1457 1501
MP3         1501   1511                      
MP3=FULL         1501   1485                      
MP4   1472     1503       1498       1503          
B2PLYP         1494               1494          
Configuration interaction CID   1471 1521 1452 1502     1465                    
CISD     1521 1452 1502     1465                    
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   1473 6086 1453 1504 1529 1485 1466 1499 1509   1548 1505          
QCISD(T)         1505             1550 1505   1459 1465    
Coupled Cluster CCD   1472 1523 1453 1504 1529 1486 1465 1499 1509   1548 1505   1461 1469    
CCSD(T)                       1550 1505 1483 1459 1465 1464 1507
CCSD(T)=FULL         1505                 1485     1467  
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 1417 1476 1415 1470 1445 1455
density functional B3LYP 1439 1481 1438 1479 1473 1487
Moller Plesset perturbation MP2 1436 1480 1430 1472 1476 1481
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.