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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
phosphorus monoxide anion PO- HPO Hydrogen phosphorus oxide

Bonding changes

Bond type H-P gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G3B3  
G4 1462

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 daug-cc-pVTZ
hartree fock HF 2371 1409 1501 1352 1467 1473 1415 1448 1457 1478   1437 1473 1456 1442 1405 1422 1426 1421
density functional LSDA 2067 1200 1537 1419 1499 1502 1428 1466 1472 1508     1509 1479   1422      
BLYP   1505 1568 1453 1529 1533 1453 1495 1501 1538     1540 1510          
B1B95 2066   1555 1438 1518 1528 1464 1500 1506 1534     1532 1505   1450      
B3LYP 2085 1485 1557 1435 1521 1525 1454 1491 1497 1531   1484 1530 1504 1488 1445 1460 1465  
B3LYPultrafine         1521                            
B3PW91   1473 1545 1426 1513 1517 1453 1488 1495 1522     1520 1497          
mPW1PW91 2317 1464 1540 1420 1505 1509 1446 1481 1491 1518     1513 1491          
M06-2X     1543   1513                            
PBEPBE   1486 1551 1437 1514 1518 1444 1484 1490 1522     1524 1496          
PBE1PBE         1503                            
HSEh1PBE   1464     1504   1443             1489          
TPSSh         1517   1458     1528       1503          
wB97X-D     1552   1519   1462   1502     1487 1462 1506     1469    
B97D3   1499     1534   1472   1513   1487 1500   1517     1477    
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 daug-cc-pVTZ
Moller Plesset perturbation MP2   1512 1576 1453 1523 1547   1503 1536 1533   1509 1551 1518   1453 1469    
MP2=FULL   1513     1524 1549 1475 1503 1536       1552            
MP3         1522                            
MP3=FULL         1522                            
MP4                           1528          
B2PLYP         1522                 1509          
Configuration interaction CID         1516     1496                      
CISD         1516                            
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   1524     1531 1556 1481 1510 1545       1558            
QCISD(T)         1537                            
Coupled Cluster CCD         1529     1508         1556            
CCSD         1530                            
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 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 1321 1429 1327 1430 1349 1354     1451
density functional B3LYP 1398 1481 1406 1485 1432 1438     1499
PBEPBE                 1490
Moller Plesset perturbation MP2 1419 1476 1423 1478 1455 1455     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.