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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
selenium monohydride anion HSe- H2Se Hydrogen selenide

Bonding changes

Bond type H-Se changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1401
G3B3 1400
G3MP2  
G4 1402

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 1867 1441 1489 1429 1468 1481 1424 1427 1437   1436 1467 1437 1429 1415   1423
density functional LSDA 1865 836 1490 1444 1466 1476 1404 1414 1420 1475   1459 1417   1393    
SVWN   1458     1466   1404       1415            
BLYP 1901 1494 1521 1479 1497 1507 1424 1443 1449 1507   1490 1444        
B1B95 1870 913 1509 1463   1499 1433 1443 1449 1498   1482 1440   1415 1421  
B3LYP 1886 1481 1512 1467 1490 1501 1428 1439 1446 1500 1442 1484 1443 1433 1417 1423 1424
B3LYPultrafine                               1423  
B3PW91 1879 1472 1507 1461 1487 1498 1435 1442 1449 1497   1481 1447        
mPW1PW91 1876 1469 1505 1458 1485 1496 1434 1442 1449 1495   1480 1446        
M06-2X     1464   1464                        
PBEPBE 1890 1480 1511 1468 1490 1479 1426 1441 1447 1499   1483 1443        
PBE1PBE         1482                        
HSEh1PBE   1467     1483   1429           1442        
TPSSh         1490   1439     1501     1451        
wB97X-D     1506   1487   1435   1450   1447 1435 1448     1431  
B97D3   1499     1506       1461             1436  
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 1902 1473 1490 1457 1466 1493   1422 1449 1481 1452 1489 1447   1414 1423  
MP2=FULL 1903 1473 1491 1458 1466 1495 1430 1421 1450 1485   1490 1453        
MP3                                  
MP3=FULL         1475   1440                    
MP4   1486     1478               1456        
B2PLYP         1480               1443        
Configuration interaction CID         1477                        
CISD         1478                        
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   1488 1504 1471 1479 1505   1435 1463 1491   1503 1458        
QCISD(T)         1480               1435        
Coupled Cluster CCD   1487 1503 1470 1478 1504   1434 1462 1490   1502          
CCSD         1479                        
CCSD(T)                       1505 1458   1428    
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 1381   1385   1417 1375
density functional B3LYP 1404   1406   1444 1390
Moller Plesset perturbation MP2 1403   1407   1452 1395
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.