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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Potassium atom anion K- KH Potassium hydride

Bonding changes

Bond type H-K gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1415
G3B3 1418
G3MP2  
G4 1433

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
hartree fock HF   1367 1378 1378 1391 1392 1380 1405 1406 1394 1383  
density functional LSDA 1727 1371 1381 1379 1394 1395 1391 1410 1410 1399    
SVWN                     1387  
BLYP   1412 1420 1421 1434 1434 1426 1448 1448 1437    
B1B95         1428              
B3LYP   1411 1420 1420 1434 1434 1427 1448 1448 1437 1427  
B3LYPultrafine         1434              
B3PW91   1408 1418 1417 1432 1432 1428 1446 1447 1437    
mPW1PW91   1402 1413   1427 1427 1423 1441 1442 1432    
M06-2X     1413                  
PBEPBE   1393 1402 1403 1417 1417 1412 1430 1431 1421    
PBE1PBE         1416              
TPSSh         1437   1433     1442    
wB97X-D     1434   1443   1438   1460   1436 1438
B97D3   1426     1445       1461      
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
Moller Plesset perturbation MP2   1372 1381 1381 1383 1398 1389 1394 1416 1398 1408  
MP2=FULL   1371 1378 1381 1383 1398 1389 1394 1416 1398    
MP3         1282              
MP3=FULL         1378   1386          
MP4   1365     1377              
Configuration interaction CID   1362 1373 1370 1379     1409        
CISD   1368 1378 1376 1384     1410        
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
Quadratic configuration interaction QCISD   1368 1378 1376 1381 1392 1386 1395        
QCISD(T)         1381              
Coupled Cluster CCD   1362 1373 1370 1375 1388 1383 1391        
CCSD         1381              
CCSD(T)         1381              
CCSD(T)=FULL         1381              
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

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 1395   1401   1411 1371
density functional B3LYP 1452   1456   1433 1419
Moller Plesset perturbation MP2 1400   1407   1414 1376
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.