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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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1696 1470 1470 1499 1498 1499 1450 1472 1473 1506   1477 1481 1480 1481 1468 1454 1458 1459 1455 1458
density functional LSDA 1679 1463 1463 1486 1486 1486 1452 1469 1470 1491   1471   1470 1476 1468 1457 1462 1463 1458 1462
BLYP 1713 1503 1503 1527 1527 1528 1488 1511 1511 1531   1514   1510 1518   1490 1498   1489 1497
B1B95 1700 1495 1495 1518 1513 1514 1478 1500 1500 1522   1500   1501 1505 1497 1482 1489 1490 1483 1488
B3LYP 1712 1504 1504 1528 1528 1529 1491 1512 1513 1533   1514 1518 1512 1519 1509 1494 1501 1503 1495 1501
B3LYPultrafine   1504     1528 1529 1491 1512       1514   1512 1519   1494 1501   1495 1501
B3PW91 1710 1495 1495 1517 1517 1518 1486 1501 1501 1523   1503   1502 1507   1488 1495   1489 1495
mPW1PW91 1706 1488 1489 1513 1512 1513 1480 1494 1496 1519   1498   1498 1502   1483 1489   1484 1489
M06-2X 1695 1494 1494 1519 1517 1518 1479 1499 1500 1524   1502   1501 1506   1481 1488   1482 1488
PBEPBE 1698 1480 1480 1503 1503 1504 1469 1487 1487 1508   1489 1493 1488 1494   1471 1478   1472 1478
PBEPBEultrafine   1480     1503 1504 1469 1487       1489   1488 1494   1471 1478   1472 1478
PBE1PBE 1698 1481 1481 1504 1504 1505 1472 1487 1488 1510   1489   1489 1494   1474 1480   1475 1480
HSEh1PBE 1700 1483 1483 1507 1507 1508 1473 1490 1490 1513   1492   1491 1496   1475 1482   1476 1482
TPSSh         1517   1487     1523         1507         1490 1495
wB97X-D     1502   1527   1491   1508     1509   1508 1514     1499   1495 1499
B97D3   1513     1537   1496   1519   1504       1526     1505   1499 1505
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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1682 1464 1464 1490 1492 1507 1465 1471 1490 1514   1509 1506 1494 1503 1496 1475 1487 1489 1477 1487
MP2=FULL 1681 1463 1463 1489 1492 1507 1465 1471 1491 1516   1509   1495 1505 1500 1482 1492 1498 1486 1493
MP3         1483   1499         1514   1491 1503         1480 1490
MP3=FULL         1483   1461                         1490 1497
MP4   1445     1475       1480     1515   1486 1499   1474 1486   1476 1485
MP4=FULL   1445     1475       1481         1486 1501   1482 1492   1486 1492
B2PLYP 1697 1488 1488 1512 1513 1519 1480 1496 1502 1524   1511   1503 1511   1485 1493   1486 1493
B2PLYP=FULL   1488     1513   1480                         1488 1495
B2PLYP=FULLultrafine                                       1480 1486
Configuration interaction CID   1438 1438 1461 1469     1453                       1475 1484
CISD     1440 1463 1470     1454                       1474 1483
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 daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1440 1440 1463 1470 1485 1453 1454 1475 1499   1515   1480 1493   1472 1483   1474 1483
QCISD(T)         1470     1454       1515   1479 1493   1470 1481   1471 1481
QCISD(T)=FULL         1470   1451             1480 1495 1492 1477 1486 1493 1482 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   1475 1484
CCSD         1470         1499   1515   1480 1493 1489 1472 1483 1485 1476 1485
CCSD=FULL         1471         1501   1516   1480 1496 1494 1479 1489 1495 1486 1492
CCSD(T)         1470 1484 1451 1454 1474 1499   1515   1479 1493 1488 1470 1481 1483 1471 1481
CCSD(T)=FULL         1470             1516   1480 1495 1492 1477 1486 1493 1482 1488
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 daug-cc-pVDZ daug-cc-pVTZ

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 1455 1458     1478 1481 1457 1459 1476 1471
density functional LSDA 1458 1462                
BLYP 1489 1497                
B1B95 1483 1488                
B3LYP 1495 1501     1523 1525 1503 1504 1511 1510
B3LYPultrafine 1495 1501                
B3PW91 1489 1495                
mPW1PW91 1484 1489                
M06-2X 1482 1488                
PBEPBE 1472 1478                
PBEPBEultrafine 1472 1478                
PBE1PBE 1475 1480                
HSEh1PBE 1476 1482                
TPSSh 1490 1495                
wB97X-D 1495 1499                
B97D3 1499 1505                
Moller Plesset perturbation MP2 1477 1487     1471 1477 1453 1459 1470 1465
MP2=FULL 1486 1493                
MP3 1480 1490                
MP3=FULL 1490 1497                
MP4 1476 1485                
MP4=FULL 1486 1492                
B2PLYP 1486 1493                
B2PLYP=FULL 1488 1495                
B2PLYP=FULLultrafine 1480 1486                
Configuration interaction CID 1475 1484                
CISD 1474 1483                
Quadratic configuration interaction QCISD 1474 1483                
QCISD(T) 1471 1481                
QCISD(T)=FULL 1482 1488                
Coupled Cluster CCD 1475 1484                
CCSD 1476 1485                
CCSD=FULL 1486 1492                
CCSD(T) 1471 1481                
CCSD(T)=FULL 1482 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.