return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity

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 1387
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) 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 1867 1441 1489 1429 1468 1481 1424 1427 1437     1436 1439 1467 1437 1429 1415 1421 1423
density functional LSDA 1865 836 1490 1444 1466 1476 1404 1414 1420 1475       1459 1417   1393 1398  
BLYP 1901 1494 1521 1479 1497 1507 1424 1443 1449 1507       1490 1444        
B1B95 1870   1509 1463 1475 1499 1433 1459 1449 1498       1482 1440   1415 1421  
B3LYP 1886 1481 1512 1467 1490 1501 1428 1439 1446 1500   1442 1445 1484 1443 1433 1417 1423 1424
B3LYPultrafine         1490                         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     1492   1464                            
PBEPBE 1890 1480 1511 1468 1490 1479 1426 1441 1447 1499     1445 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   1441   1461   1435       1457     1436  
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 1902 1473 1490 1457 1466 1493   1422 1449 1481   1452 1445 1489 1447   1414 1423  
MP2=FULL 1903 1473 1491 1458 1466 1495 1430 1421 1450 1485       1490 1453        
MP3         1474   1486                        
MP3=FULL         1475   1440                        
MP4   1486     1478       1462           1456        
B2PLYP         1480                   1443        
Configuration interaction CID   1484 1501 1468 1477     1434                      
CISD   1485 1502 1469 1478     1435                      
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   1488 1504 1471 1479 1505 1441 1435 1463 1491       1503 1458        
QCISD(T)         1480                 1505 1458   1428 1433  
Coupled Cluster CCD   1487 1503 1470 1478 1504 1441 1434 1462 1490       1502 1457   1429 1435  
CCSD         1479                            
CCSD(T)                           1505 1458   1428 1433  
CCSD(T)=FULL         1481                            
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         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.