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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Sodium atom anion Na- NaH sodium hydride

Bonding changes

Bond type H-Na gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2  
G3 1427
G3B3 1427
G3MP2  
G4 1442

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 3075 1409 1408 1420 1420 1421 1399 1418 1419 1424 1407 1417 1420 1407 1400 1403 1404
density functional LSDA 2880 1405 1405 1413 1414 1415 1404 1417 1418 1418   1412 1418   1406 1409  
SVWN                     1410            
BLYP 2953 1444 1444 1454 1454 1455 1438 1457 1458 1458   1451 1459        
B1B95 2979 1434 1440 1449 1446 1449   1451 1451 1452   1445 1449   1433 1438  
B3LYP 2967 1443 1444 1453 1454 1454 1440 1456 1457 1458 1448 1451 1457 1448 1440 1445 1447
B3LYPultrafine         1454                     1445  
B3PW91 2977 1437 1438 1449 1450 1451 1439 1451 1451 1454   1446 1452        
mPW1PW91 2982 1429 1433 1445 1445 1445 1433 1445 1447 1450   1442 1447   1435 1439  
M06-2X     1440                            
PBEPBE 2956 1423 1424 1436 1437 1437 1424 1438 1439 1441   1433 1439   1425 1429  
PBE1PBE         1436                        
TPSSh         1454   1443     1458     1455        
wB97X-D     1453   1463   1451   1466   1457 1451 1467     1456  
B97D3   1457     1466       1469             1454  
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 3049 1408 1410 1420 1422 1435 1417 1422 1440 1439 1428 1434 1446 1440 1426 1435 1438
MP2=FULL 3044 1408 1409 1419 1421 1434 1416 1420 1438 1436   1434 1445 1445 1428 1441 1503
MP3         1418   1431                    
MP3=FULL         1417   1414                    
MP4   1398     1415       1434       1447     1441  
Configuration interaction CID   1394 1399 1405 1411     1412                  
CISD     1403 1409 1414     1415                  
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   1399   1409 1414 1426 1411 1415 1432 1435   1430 1446   1431 1439  
QCISD(T)         1414             1430 1446        
Coupled Cluster CCD   1394 1399 1405 1411 1423 1409 1412 1431 1434   1428 1445   1430 1439  
CCSD         1414             1430 1446        
CCSD(T)         1414             1429 1445 1440 1431 1436 1438
CCSD(T)=FULL                       1429 1445 1446 1433 1442 1505
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 1428 1422 1398 1402 1452 1418
density functional B3LYP 1477 1472 1452 1455 1496 1452
Moller Plesset perturbation MP2 1429 1421 1400 1406 1450 1418
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.