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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 1439
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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 1471 1485 1496 1515 1493 1482 1457 1468 1470 1497
density functional LSDA 2086 1451 1489 1434 1471 1478 1426 1423 1432 1486   1460   1504 1466   1426 1434    
BLYP 2110 1483 1520 1465 1501 1508 1448 1448 1457 1514   1488   1532 1494   1445 1454    
B1B95 2073   1508 1453 1495 1502 1459 1479 1465 1509   1491   1524 1497   1457 1467    
B3LYP 2097 1472 1513 1455 1496 1504 1453 1450 1460 1511 1464 1488 1497 1527 1494 1480 1451 1460 1462 1497
B3LYPultrafine   1472     1496 1504 1453 1450       1488   1527 1494   1451 1460    
B3PW91 2092 1466 1508 1453 1495 1502 1461 1457 1467 1510   1490   1525 1497   1460 1469    
mPW1PW91 2089 1461 1507 1451 1492 1500 1459 1455 1467 1509   1490   1522 1495   1459 1468    
M06-2X 2077 1454 1498 1436 1482 1489 1447 1442 1451 1496   1475   1513 1482   1448 1455    
PBEPBE 2104 1473 1511 1457 1494 1502 1450 1449 1458 1508 1460 1487 1495 1525 1493   1448 1456    
PBEPBEultrafine   1473     1494 1502 1450 1449       1486   1525 1493   1448 1456    
PBE1PBE 2090   1504 1447 1490 1490 1456 1452 1462 1505   1487   1521 1493   1455 1464    
HSEh1PBE 2090 1461 1504 1448 1490 1498 1456 1451 1462 1506   1486   1521 1493   1454 1463    
TPSSh   1469 1511 1457 1498 1506 1464 1461   1513   1494   1528 1500   1463 1471    
wB97X-D 2090 1462 1506 1450 1493 1500 1458 1454 1464 1508   1488   1506 1495 1483 1455 1466 1468  
B97D3   1488     1512   1467   1475   1476       1508     1473    
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 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 1497 1535 1495 1475 1446 1455 1455 1481
MP2=FULL 2126 1461 1511 1442 1492 1519 1474 1452 1487 1500   1509   1537 1498 1476 1448 1461 1457 1501
MP3         1501   1527         1518   1545 1502          
MP3=FULL   1469 1520 1450 1501 1529 1485 1462 1498 1508   1519   1547 1506   1459 1471    
MP4   1472     1503       1498     1520   1549 1503   1458 1464    
MP4=FULL   1472     1503       1499         1551 1507   1460 1469    
B2PLYP 2103 1465 1512 1448 1494 1508 1459 1451 1468 1506   1494   1529 1494   1449 1458    
B2PLYP=FULL 2103 1465 1512 1448 1494 1508 1460 1451 1469 1506   1494   1530 1495   1449 1460    
B2PLYP=FULLultrafine 2089 1457 1506 1442 1490 1499 1455 1450 1461 1507   1487   1522 1494   1454 1464    
Configuration interaction CID   1471 1521 1452 1502     1465             1505          
CISD     1521 1452 1502     1465             1506          
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 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   1520   1548 1505   1461 1470    
QCISD(T)         1505     1465       1521   1550 1505   1459 1465    
QCISD(T)=FULL         1505   1485             1552 1509 1485 1462 1471 1467  
QCISD(TQ)         1505   1484             1551 1505 1483 1460 1466 1465  
QCISD(TQ)=FULL         1505   1485             1552 1509 1485 1462 1472    
Coupled Cluster CCD   1472 1523 1453 1504 1529 1486 1465 1499 1509   1520   1548 1505   1461 1469    
CCSD         1504         1509   1520   1548 1505     1470 1469  
CCSD=FULL         1504         1511   1521   1550 1509 1488 1464 1476 1472  
CCSD(T)         1505 1531 1484 1465 1499     1521   1550 1505 1483 1459 1465 1464 1507
CCSD(T)=FULL         1505             1522   1552 1509 1485 1462 1471 1467  
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 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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
wB97X-D         1439 1483 1437 1479 1466 1477
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.