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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Lithium atom anion Li- LiH Lithium Hydride

Bonding changes

Bond type H-Li gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1469
G3 1471
G3B3  
G3MP2 1453
G4 1481
CBS-Q 1473

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 daug-cc-pVTZ
hartree fock HF 1696 1470 1470 1499 1498 1499 1450 1472 1473 1506 1477 1480 1481 1468 1454 1458 1459 1458
density functional LSDA 1679 1463 1463 1486 1486 1486 1452 1469 1470 1491 1471 1470 1476 1468 1457 1462 1463 1462
SVWN   1463     1486 1486 1452 1469 1470 1491 1471 1470 1476   1457 1462   1462
BLYP 1713 1503 1503 1527 1527 1528 1488 1511 1511 1531 1514 1510 1518   1490 1498   1497
B1B95 1700 1495 1495 1518 1513 1514 1478 1500 1500 1522 1500 1501 1505 1497 1482 1489 1490 1488
B3LYP 1712 1504 1504 1528 1528 1529 1491 1512 1513 1533 1514 1512 1519 1509 1494 1501 1503 1501
B3LYPultrafine   1504     1528 1529 1491 1512     1514 1512 1519   1494 1501   1501
B3PW91 1710 1495 1495 1517 1517 1518 1486 1501 1501 1523 1503 1502 1507   1488 1495   1495
mPW1PW91 1706 1488 1489 1513 1512 1513 1480 1494 1496 1519 1498 1498 1502   1483 1489   1489
M06-2X 1695 1494 1517 1519 1517 1518 1479 1499 1500 1524 1502 1501 1506   1481 1488   1488
PBEPBE 1698 1480 1480 1503 1503 1504 1469 1487 1487 1508 1489 1488 1494   1471 1478   1478
PBEPBEultrafine   1480     1503 1504 1469 1487     1489 1488 1494   1471 1478   1478
PBE1PBE 1698 1481 1481 1504 1504 1505 1472 1487 1488 1510 1489 1489 1494   1474 1480   1480
HSEh1PBE 1700 1483 1483 1507 1507 1508 1473 1490 1490 1513 1492 1491 1496   1475 1482   1482
TPSSh         1517   1487     1523     1507         1495
wB97X-D     1502   1527   1491   1508   1509 1508 1514     1499   1499
B97D3   1513     1537       1519             1505   1505
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 1682 1464 1464 1490 1492 1507 1465 1471 1490 1514 1509 1494 1503 1496 1475 1487 1489 1487
MP2=FULL 1681 1463 1463 1489 1492 1507 1465 1471 1491 1516 1509 1495 1505 1500 1482 1492 1498 1493
MP3         1483   1499       1514 1491 1503         1490
MP3=FULL         1483   1461                     1497
MP4   1445     1475       1480   1515 1486 1499   1474 1486   1485
MP4=FULL   1445     1475       1481     1486 1501   1482 1492   1492
B2PLYP 1697 1488 1488 1512 1513 1519 1480 1496 1502 1524 1511 1503 1511   1485 1493   1493
B2PLYP=FULL   1488     1513   1480                     1495
B2PLYP=FULLultrafine                                   1486
Configuration interaction CID   1438 1438 1461 1469     1453                   1484
CISD     1440 1463 1470     1454                   1483
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   1440 1440 1463 1470 1485 1453 1454 1475 1499 1515 1480 1493   1472 1483   1483
QCISD(T)         1470     1454     1515 1479 1493   1470 1481   1481
QCISD(T)=FULL         1470   1451         1480 1495 1492 1477 1486 1493 1488
QCISD(TQ)=FULL         1470   1451         1480 1495 1492 1477 1486 1492  
Coupled Cluster CCD   1438 1438 1461 1469 1483 1453 1453 1475 1499 1516 1479 1493   1473 1484   1484
CCSD         1470         1499 1515 1480 1493 1489 1472 1483 1485 1485
CCSD=FULL         1471         1501 1516 1480 1496 1494 1479 1489 1495 1492
CCSD(T)         1470 1484 1451 1454 1474 1499 1515 1479 1493 1488 1470 1481 1483 1481
CCSD(T)=FULL         1470           1516 1480 1495 1492 1477 1486 1493 1488
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 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
hartree fock HF 1478 1481 1457 1459 1476 1471
density functional B3LYP 1523 1525 1503 1504 1511 1510
Moller Plesset perturbation MP2 1471 1477 1453 1459 1470 1465
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.