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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
phenyl anion C6H5- C6H6 Benzvalene

Bonding changes

Bond type H-C changed by +1
Bond type C:C lost 6
Bond type C-C gained 7
Bond type C=C gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 1332
G3 1330
G3B3 1333
CBS-Q 1326

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
hartree fock HF 1808 1366 1366 1342 1409 1416 1354 1376 1384 1418   1361 1384 1373 1350 1356
density functional LSDA 1774 1400 1400 1389 1431 1435 1365 1385 1392 1432   1367 1404 1379 1359 1359
BLYP 1715 1374 1374 1357 1394 1399 1319 1347 1355 1393   1327 1363 1339    
B1B95 1780 1421 1421 1409 1455 1455 1397 1418 1426 1459   1402 1430 1415 1392 1397
B3LYP 1740 1381 1381 1365 1407 1412 1340 1364 1371 1407   1345 1378 1357 1333 1336
B3LYPultrafine         1407               1378 1357 1333 1336
B3PW91 1764 1405 1405 1391 1435 1440 1379 1397 1404 1437   1382 1411 1394    
mPW1PW91 1772 1409 1409 1395 1440 1446 1384 1402 1410 1443   1388 1416 1399 1378 1381
M06-2X 1786 1404 1404 1391 1438 1443 1380 1400 1407 1440   1384 1413 1394 1376 1377
PBEPBE 1535 1404 1404 1389 1429 1434 1363 1389 1396 1431   1371 1403 1383 1358 1361
PBEPBEultrafine         1429               1403 1383 1358 1361
PBE1PBE 1779 1412 1412 1396 1443 1443 1385 1406 1413 1446   1390 1418 1402 1380 1383
HSEh1PBE 1774 1408 1408 1392 1439 1445 1155 1401 1409 1442   1384 1414 1397 1375 1379
TPSSh                   1446            
wB97X-D     1413   1438   1378   1406     1385 1379 1397   1379
B97D3   1383     1413   1349   1381   1348 1355   1368   1346
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
Moller Plesset perturbation MP2 1811 1386 1386 1362 1430 1447 1366 1392 1409 1438   1161 1404 1386 1347 1135
MP2=FULL 1811 1387 1387 1363 1433 1451 1369 1395 1412 1453   1163 1406 1396 1352 1145
MP3         1440                      
MP4   1395     1426       1408     1164 1402      
MP4=FULL   1396     1428       1411       1405   1354  
Configuration interaction CID   1170 1170 1147 1439     1174                
CISD   1169 1169 1146 1438     1405                
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
Quadratic configuration interaction QCISD   1406 1406 1380 1438 1455 1380 1403 1419 1448   1173 1414   1365  
QCISD(T)         1431             1169 1407   1354  
Coupled Cluster CCD   1411 1411 1386 1443 1460 1385 1407 1423     1175 1418   1368  
CCSD         1440             1174 1415   1142  
CCSD=FULL         1217             1176 1417   1370  
CCSD(T)         1431             1169 1407   1354  
CCSD(T)=FULL         1434             1171 1409      
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

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 1324 1395 1310 1370 1304 1305      
density functional B3LYP 1350 1392 1325 1359 1337 1337      
Moller Plesset perturbation MP2 1339 1412 1113 1168 1321 1321      
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.