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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
phosphorus monoxide anion PO- HPO HPO

Bonding changes

Bond type H-P gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2  
G3  
G3B3  
G4 1462
CBS-Q 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 2371 1409 1501 1352 1466 1473 1415 1448 1457 1478 1437 1473 1456 1442 1405 1422 1426
density functional LSDA 2067 1200 1537 1419 1499 1502 1428 1466 1472 1508   1509 1479   1422    
SVWN   1470     1499   1428       1459            
BLYP   1505 1568 1453 1529 1533 1453 1495 1501 1538   1540 1510        
B1B95 2066 1233 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 1517   1513 1491        
M06-2X     1513   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       1513             1477  
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   1512 1576 1453 1523 1547   1502 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   1524     1531 1556 1481 1510 1545     1558          
QCISD(T)         1537                        
Coupled Cluster CCD         1529     1508       1556          
CCSD         1529                        
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 1321 1429 1327 1430 1349 1354
density functional B3LYP 1398 1481 1406 1485 1432 1438
Moller Plesset perturbation MP2 1419 1476 1423 1478 1455 1455
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.