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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
cylopentadienyl anion C5H5- C5H6 1-Buten-3-yne, 2-methyl-

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 1335
CBS-Q 1341

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 1703 1464 1464 1447 1456 1458 1404 1438 1440 1470 1425 1431 1432 1399 1407 1432
density functional SVWN   1344     1322   1264       1279          
BLYP 1629 1448 1448 1437 1432 1432 1365 1406 1406 1437   1395 1395     1395
B1B95 1601 1411 1411 1402 1390 1396 1344 1375 1376 1400   1364 1360 1328 1342 1360
B3LYP 1625 1436 1436 1425 1421 1422 1361 1397 1398 1428 1379 1388 1388 1351 1367 1388
B3LYPultrafine         1421                   1367  
B3PW91 1608 1409 1409 1401 1396 1397 1345 1374 1374 1403   1366 1366     1366
mPW1PW91 1604 1399 1403 1395 1386 1387 1335 1364 1370 1398   1357 1361     1361
M06-2X         1392                      
PBEPBE 1598 1403 1403 1396 1389 1389 1330 1364 1364 1393   1356 1354     1354
PBE1PBE         1382                      
HSEh1PBE   1400     1386   1333           1356      
TPSSh         1407   1354     1413     1376      
wB97X-D     1418   1404   1353   1383   1369 1353 1376   1360  
B97D3   1444     1431       1406           1377  
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 1786 1481 1481 1461 1406 1418   1370 1381 1400 1353 1374 1355   1328 1355
MP2=FULL         1405 1418 1350 1368 1380       1357      
MP3         1424                      
MP3=FULL         1424   1377                  
B2PLYP         1419               1381      
Configuration interaction CID         1430                      
CISD         1431                      
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   1506                            
Coupled Cluster CCD         1437                      
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 1378 1388 1405 1421 1410 1411
density functional B3LYP 1366 1365 1376 1381 1391 1391
Moller Plesset perturbation MP2 1402 1351 1405 1354 1423 1424
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.