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Calculated Proton Affinity

20 10 26 10 44
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 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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 2085 1435 1494 1423 1481 1491 1457 1450 1463 1501 1471 1485 1515 1493 1482 1457 1468 1470 1497 1468
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 1458 1488 1532 1495   1445 1454      
B1B95 2082   1510 1453 1496 1487 1459 1456 1466 1510 1470 1491 1525 1498   1457 1467      
B3LYP 2097 1472 1514 1455 1496 1504 1453 1450 1460 1511 1464 1488 1527 1494 1480 1451 1460 1462 1497  
B3LYPultrafine   1472     1496 1504 1453 1450   1511 1464 1488 1527 1494   1451 1460      
B3PW91 2092 1466 1508 1453 1495 1503 1461 1457 1467 1510 1472 1491 1525 1497   1460 1469      
mPW1PW91 2089 1463 1507 1451 1493 1501 1460 1457 1467 1509 1472 1490 1524 1497   1459 1468      
M06-2X 2077 1454 1500 1436 1482 1489 1448 1443 1452 1496   1476 1513 1483   1449 1456      
PBEPBE 2104 1473 1511 1457 1494 1502 1450 1449 1459 1508 1460 1487 1525 1493   1449 1456      
PBEPBEultrafine   1473     1494 1502 1450 1449   1508 1460 1487 1525 1493   1448 1456      
PBE1PBE 2090   1504 1447 1490 1490 1456 1452 1462 1505 1467 1487 1521 1493   1455 1464      
HSEh1PBE 2091 1461 1505 1448 1490 1498 1456 1451 1462 1506 1467 1486 1521 1493   1454 1463      
TPSSh 2098 1469 1512 1457 1498 1506 1464 1461 1471 1513 1475 1494 1528 1500 1489 1462 1471 1473    
wB97X-D 2091 1463 1507 1450 1493 1501 1458 1455 1465 1508 1470 1489 1507 1496 1483 1456 1467 1469    
B97D3 2098 1488 1527 1474 1512 1519 1467 1465 1475 1525 1476 1502 1541 1508 1494 1464 1473 1474    
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2                           1495         1481  
MP2=FULL                                     1501  
MP3         1501   1527         1518 1545 1502            
MP3=FULL   1469 1520 1450 1501 1529 1485 1462 1498 1508   1519 1547 1506   1460 1471      
MP4   1472     1503       1498     1520 1549 1503   1458 1464      
MP4=FULL   1472     1503       1499       1551 1507   1460 1469      
B2PLYP                                 1458      
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   1473 6086 1453 1504 1530 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   1473 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 1460 1466 1464 1508  
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1417 1476 1415 1470 1445 1455     1496
density functional BLYP                 1497
B1B95                 1500
B3LYP 1439 1481 1438 1479 1472 1487     1497
B3LYPultrafine                 1497
B3PW91                 1500
mPW1PW91                 1500
M06-2X                 1485
PBEPBE                 1495
PBEPBEultrafine                 1495
PBE1PBE                 1496
HSEh1PBE                 1496
TPSSh                 1503
wB97X-D 1439 1484 1438 1479 1466 1478     1499
B97D3                 1511
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.