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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
cylopentadienyl anion C5H5- C5H6 3-Penten-1-yne, (Z)-

Bonding changes

Bond type H-C changed by +1
Bond type C-C changed by -1
Bond type C=C changed by -1
Bond type C#C gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G3  
G3B3  
G3MP2  
G4 1334
CBS-Q 1349

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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF 1706 1467 1467 1451 1458 1461 1406 1440 1442 1472   1426 1425 1434 1434 1401 1409 1434
density functional BLYP 1634 1453 1453 1443 1436 1437 1370 1411 1411 1441       1401 1400     1400
B1B95 1606 1417 1417 1408 1395 1402 1350 1381 1381 1405       1370 1364 1333   1364
B3LYP 1630 1441 1441 1430 1425 1426 1365 1402 1403 1432   1383 1382 1393 1392   1372 1392
B3LYPultrafine         1425                       1372  
B3PW91 1613 1415 1415 1407 1402 1402 1350 1379 1380 1407       1372 1371     1371
mPW1PW91 1609 1404 1409 1401 1392 1393 1340 1370 1375 1402       1362 1366     1366
M06-2X     1412   1394                          
PBEPBE 1604 1409 1409 1402 1395 1396 1335 1370 1371 1398     1350 1362 1360     1360
PBE1PBE         1387                          
HSEh1PBE   1405     1391   1338               1361      
TPSSh         1412   1359     1418         1381      
wB97X-D     1423   1408   1356   1387     1372   1356 1380   1364  
B97D3   1448     1435   1376   1411   1381       1403   1382  
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 1786 1479 1479 1459 1406 1418   1371 1381 1400     1344 1375 1356      
MP2=FULL         1406 1418 1348 1369 1380                  
MP3         1426                          
MP3=FULL         1426   1376                      
B2PLYP         1422                   1383      
Configuration interaction CID         1432                          
CISD         1433                          
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   1505                                
Coupled Cluster CCD         1438                          
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

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         1380 1388 1407 1422 1412 1412
density functional B3LYP         1368 1367 1379 1384 1393 1393
Moller Plesset perturbation MP2         1395 1347 1401 1352 1420 1420
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.