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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Bromine monoxide anion BrO- HOBr Hypobromous acid

Bonding changes

Bond type H-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1449
G3 1449
G3B3 1458
G4 1454
CBS-Q 1451

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
hartree fock HF 1938 1544 1551 1464 1523 1540 1486 1509 1529 1543   1507 1516 1540 1526 1513 1488 1498 1500
density functional LSDA 2059   1601 1527 1537 1551 1454 1508 1527 1529   1481   1558 1502   1451 1454  
BLYP 2061 1639 1623 1544 1559 1573 1467 1529 1547 1555   1499   1577 1523        
B1B95 2015   1597 1523 1547 1547 1498 1527 1545 1549   1507   1565 1527   1480 1486  
B3LYP 2029 1618 1605 1527 1550 1565 1475 1525 1543 1551   1501 1506 1568 1523 1503 1472 1478 1480
B3LYPultrafine         1550                 1568 1523   1472 1478  
B3PW91 2027 1616 1601 1527 1549 1564 1484 1527 1546 1550   1508   1567 1528        
mPW1PW91 2021 1612 1598 1524 1547 1562 1484 1527 1546 1549   1509   1566 1528   1482 1488  
M06-2X 2012 1600 1587 1506 1532 1546 1474 1511 1529 1538   1494   1551 1512   1474 1476  
PBEPBE 2061 1635 1616 1541 1555 1569 1472 1530 1548 1550   1503 1506 1574 1524   1468 1473  
PBEPBEultrafine         1555                 1574 1524   1468 1473  
PBE1PBE 2024   1597 1522 1545 1545 1481 1525 1544 1547   1506   1564 1526   1479 1484  
HSEh1PBE 2023 1611 1597 1522 1546 1561   1524 1543 1547   1505   1564 1525   1478 1483  
TPSSh                   1547                  
wB97X-D     1599   1550   1486   1549     1511   1486 1531     1491  
B97D3   1642     1567   1489   1560   1493       1538     1490  
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
Moller Plesset perturbation MP2 2035 1635 1600 1542 1543 1572   1536 1575 1545   1524 1517 1589 1536 1505 1479 1480 1477
MP2=FULL 2035 1635 1601 1543 1543 1573 1487 1535 1575 1545   1525   1590 1539 1507 1480 1485 1480
MP3         1542   1439                        
MP4   1627     1543       1576     1529   1591 1540   1480 1481  
MP4=FULL   1627     1543       1576         1591 1544   1481 1487  
Configuration interaction CID   1620 1593 1528 1542     1535                      
CISD   1617 1592 1521 1539     1533                      
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
Quadratic configuration interaction QCISD   1624 1601 1526 1542 1571 1490 1535 1573 1550   1529   1587 1541   1484 1491  
QCISD(T)         1542             1529   1590 1541   1482 1485  
Coupled Cluster CCD   1629 1601 1536 1545 1575 1499 1539 1577 1554   1533   1590 1544   1494 1498  
CCSD         1542             1530   1588 1542 1514 1487 1493 1491
CCSD=FULL         1543             1531   1589 1546 1516 1488 1499 1495
CCSD(T)         1542             1529   1590 1541 1510 1482 1486 1484
CCSD(T)=FULL         1543             1530   1591 1545 1512 1483 1492 1487
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

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         1431   1437   1448 1439
density functional B3LYP         1475   1474   1498 1483
Moller Plesset perturbation MP2         1497   1499   1520 1508
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.