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Calculated Proton Affinity

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

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 1343

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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF 1707 1468 1468 1452 1460 1462 1407 1441 1444 1473 1428 1435 1435 1402 1411 1435
density functional SVWN   1350     1327   1269       1284          
BLYP 1635 1453 1453 1443 1437 1438 1370 1412 1411 1442   1401 1400     1400
B1B95 1606 1415 1415 1408 1395 1401 1349 1380 1380 1404   1369 1364 1332 1347 1364
B3LYP 1630 1441 1441 1430 1426 1427 1365 1402 1403 1432 1384 1393 1392 1355 1372 1392
B3LYPultrafine         1426                   1372  
B3PW91 1613 1414 1414 1407 1402 1402 1350 1379 1380 1407   1372 1371     1371
mPW1PW91 1610 1403 1408 1401 1391 1392 1340 1369 1374 1402   1362 1366     1366
M06-2X         1394                      
PBEPBE 1604 1408 1408 1402 1394 1395 1335 1370 1370 1398   1362 1359     1359
PBE1PBE         1387                      
HSEh1PBE   1404     1391   1338           1360      
TPSSh         1412   1359     1418     1381      
wB97X-D     1421   1407   1355   1386   1371 1355 1379   1363  
B97D3   1447     1434       1409           1380  
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 1787 1479 1479 1460 1406 1418   1370 1380 1398 1351 1374 1354   1326  
MP2=FULL         1405 1418 1348 1368 1379       1355      
MP3         1427                      
MP3=FULL         1426   1377                  
B2PLYP         1422               1383      
Configuration interaction CID         1432                      
CISD         1434                      
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   1505                            
Coupled Cluster CCD         1439                      
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

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 1382 1391 1408 1423 1413 1413
density functional B3LYP 1371 1369 1379 1384 1393 1393
Moller Plesset perturbation MP2 1398 1349 1401 1350 1419 1419
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.