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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
phenyl anion C6H5- C6H6 Dewar Benzene

Bonding changes

Bond type H-C changed by +1
Bond type C:C lost 6
Bond type C-C gained 5
Bond type C=C gained 2
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 1315
G3 1312
G3B3 1316
CBS-Q 1304

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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 1774 1372 1372 1347 1395 1401 1339 1365 1372 1404   1348 1371 1361 1339 1344 1344
density functional BLYP 1714 1393 1393 1370 1388 1393 1313 1346 1352 1385   1324 1357 1335      
B1B95 1750 1415 1415 1398 1421 1421 1363 1387 1393 1423   1368 1397 1380 1358 1361  
B3LYP 1728 1393 1393 1371 1394 1399 1326 1354 1360 1392   1333 1365 1344 1320 1323  
B3LYPultrafine         1394               1365 1344 1320 1323  
B3PW91 1742 1405 1405 1387 1410 1414 1353 1374 1381 1410   1358 1385 1368      
mPW1PW91 1746 1406 1406 1388 1412 1417 1355 1377 1384 1413   1360 1388 1371 1350 1353  
M06-2X 1748 1394 1394 1375 1397 1402 1338 1363 1368 1398   1345 1372 1354 1335 1337  
PBEPBE 1517 1406 1406 1386 1406 1410 1339 1368 1374 1405   1348 1380 1359 1334 1336  
PBEPBEultrafine         1406               1380 1359 1334 1336  
PBE1PBE 1750 1407 1407 1387 1412 1412 1353 1377 1384 1414   1359 1388 1370 1349 1352  
HSEh1PBE 1746 1403 1403 1383 1409 1414 1124 1373 1380 1410   1355 1384 1366 1345 1347  
TPSSh                   1418              
wB97X-D     1416   1422   1361   1392     1368 1363 1381   1362  
B97D3   1398     1398   1333   1367   1331 1341   1352   1330  
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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1815 1406 1406 1381 1406 1423 1340 1369 1385 1406   1139 1379 1357 1322 1106  
MP2=FULL 1815 1406 1406 1381 1407 1424 1342 1370 1386 1418   1140 1380 1364 1325 1113  
MP3         1424                        
MP4                                  
Configuration interaction CID   1184 1184 1160 1417     1153                  
CISD   1183 1183 1159 1417     1385                  
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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1435 1435 1408 1426 1443 1366 1392 1408 1430   1164 1403   1354    
QCISD(T)         1421                        
Coupled Cluster CCD   1439 1439 1413 1429 1445 1370 1393 1409 1431   1164 1404 1384 1354    
CCSD         1427             1164 1404   1131    
CCSD=FULL         1203             1165 1404   1357    
CCSD(T)                             1344    
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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1333 1379 1322 1360 1318 1318     1352
density functional B3LYP 1360 1377 1337 1350 1350 1350     1335
PBEPBE                 1351
Moller Plesset perturbation MP2 1355 1385 1133 1146 1346 1347     1347
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.