return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity

Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Sulfur atom anion S- HS Mercapto radical

Bonding changes

Bond type H-S gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1449
G3 1448
G3B3 1449
G3MP2 1453
G4 1452
CBS-Q 1443

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 2176 1439 1491 1425 1476 1487 1452 1441 1456 1495 1479 1511 1488 1477 1452 1462 1465
ROHF   1437 1488 1423 1474 1484 1450 1438 1454   1477 1509 1486 1475 1451 1461 1463
density functional LSDA 2165 1188 1472 1433 1468 1472 1413 1413 1421 1479 1454 1497 1459   1422 1430  
SVWN   1446     1466 1474 1413 1413 1426 1480 1454 1501 1462   1423 1430  
BLYP 2206 1486 1518 1467   1505 1443 1441 1453 1510 1485 1532 1492   1443 1451  
B1B95 2181 1509 1509 1456 1492 1492 1453 1447 1459 1507 1486 1524 1495   1454 1463  
B3LYP 2189 1474 1510 1457 1492 1500 1448 1442 1455 1506 1483 1526 1491 1477 1448 1457 1459
B3LYPultrafine   1474     1492 1500 1448 1442     1483 1526 1491   1448 1457  
B3PW91 2179 1468 1505 1454 1491 1499 1457 1449 1462 1506 1486 1523 1494   1457 1465  
mPW1PW91 2176 1463 1503 1452 1488 1496 1454 1447 1462 1505 1486 1520 1492   1456 1465  
M06-2X 2171 1456 1496 1438 1479 1486 1443 1433 1445 1493 1471 1512 1480   1445 1452  
PBEPBE 2192 1474 1508 1458 1490 1499 1445 1441 1454 1505 1483 1525 1490   1446 1454  
PBEPBEultrafine   1474     1490 1499 1445 1442     1483 1525 1490   1446 1454  
PBE1PBE 2176 1501 1501 1448 1486 1486 1451 1444 1457 1502 1483 1519 1490   1452 1461  
HSEh1PBE 2177 1463 1501 1449 1486 1495 1451 1443 1457 1502 1482 1519 1490   1452 1460  
TPSSh   1472 1509 1459 1494 1502 1460 1453   1509 1489 1526 1497   1460 1468  
wB97X-D     1501   1487   1451   1457   1483 1468 1491     1461  
B97D3   285981     287155       287168             287153  
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 2215 1465 1508 1445 1489 1517 1471 1445 1484 1495 1506 1536 1494 1474 1448 1456 1455
MP2=FULL 2215 1465 1508 1445 1489 1518 1471 1445 1484 1496 1507 1537 1497 1476 1450 1462 1457
ROMP2 2214 1508 1508 1445 1489 1517 1471 1445 1484 1495 1507 1535 1494   1448    
MP3         1497   1526       1516 1545 1499        
MP3=FULL         1497   1481       1517 1547 1503        
MP4   1477     1500       1496   1519 1550 1502   1458 1462  
MP4=FULL   1477     1501       1497     1551 1505   1460 1469  
B2PLYP 2194 1469 1509 1450 1490 1505 1455 1443 1464 1502 1491 1528 1492   1448 1456  
B2PLYP=FULL 2194 1468 1509 1450 1490 1505 1456 1443 1464 1502 1491 1528 1493   1448 1458  
Configuration interaction CID   1477 1519 1457 1500     1458                  
CISD     1520 1457 1500     1458                  
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   1479 6121 1458 1501 1529 1481 1459 1497 1504 1519 1549 1503   1460 1467  
QCISD(T)         1502     1458     1520 1552 1503   1459 1464  
QCISD(T)=FULL         1503   1481         1553 1507 1482 1461 1470 1464
QCISD(TQ)         1503   1481         1552 1503 1481 1459 1464 1462
QCISD(TQ)=FULL         1503   1482         1553 1507 1482 1461 1471  
Coupled Cluster CCD   1478 1521 1457 1501 1528 1482 1458 1496 1503 1518 1548 1502   1460 1466  
CCSD         1501         1504 1519 1549 1503 1483 1461 1467 1466
CCSD=FULL         1502         1506 1520 1550 1506 1484 1462 1474 1469
CCSD(T)         1502 1530   1458     1520 1552 1503 1481 1459 1464 1462
CCSD(T)=FULL         1503           1521 1553 1507 1482 1461 1470 1464
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 1416 1468 1414 1464 1447 1459
density functional B3LYP 1438 1474 1439 1475 1475 1491
Moller Plesset perturbation MP2 1438 1473 1432 1468 1479 1488
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.