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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
phenyl anion C6H5- C6H6 1,2,4,5-Hexatetraene

Bonding changes

Bond type H-C changed by +1
Bond type C:C lost 6
Bond type C-C gained 1
Bond type C=C gained 4
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 1337
G3 1342
G3B3 1342
CBS-Q 1333

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 1640 1446 1446 1436 1430 1436 1382 1410 1417 1445   1402 1410 1412 1377 1396
density functional LSDA 1595 1383 1383 1384 1366 1369 1303 1336 1343 1368   1323 1335 1331 1292 1310
BLYP 1650 1467 1467 1470 1455 1459 1386 1427 1433 1459   1411 1422 1423    
B1B95 1623 1428 1428 1434 1418 1418 1365 1394 1400 1424   1384 1391 1391 1355  
B3LYP 1636 1452 1452 1452 1438 1442 1376 1412 1418 1444   1399 1407 1409 1366 1388
B3LYPultrafine         1438               1407 1409 1367 1388
B3PW91 1627 1430 1430 1436 1421 1425 1368 1396 1402 1427   1387 1394 1395    
mPW1PW91 1620 1422 1422 1427 1413 1417 1360 1388 1395 1420   1380 1386 1388 1351 1370
M06-2X 1619 1421 1421 1422 1406 1410 1352 1381 1387 1414   1372 1379 1380 1344 1363
PBEPBE 1414 1429 1429 1437 1421 1425 1359 1394   1425   1382 1392 1391 1350 1367
PBEPBEultrafine         1421               1392 1391 1350 1367
PBE1PBE 1617 1414 1414 1420 1405 1405 1351 1381 1387 1412   1371 1379 1379 1343 1361
HSEh1PBE 1619 1419 1419 1423 1408 1413 1128 1384 1390 1415   1374 1381 1383 1345 1364
TPSSh                   1434            
wB97X-D     1433   1418   1362   1400     1384 1362 1394   1375
B97D3   1453     1445   1384   1423   1394 1407   1417   1394
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 1712 1450 1450 1437 1388 1402 1327 1352 1366 1385   1130 1358 1344 1304 1094
MP2=FULL 1712 1450 1450 1437 1388 1403 1328 1352 1366 1383   1130 1360 1349 1305 1096
MP3         1423                      
MP4   1478     1417       1395     1163 1389 1373 1334  
MP4=FULL   1478     1418               1390      
Configuration interaction CID   1237 1237 1225 1419     1160                
CISD   1238 1238 1226 1420     1393                
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   1499 1499 1486 1437 1450 1380 1403 1417 1436   1181 1410   1359  
QCISD(T)         1430               1402   1349  
Coupled Cluster CCD   1497 1497 1484 1433 1447 1378 1400 1413 1433   1176 1406 1394 1358  
CCSD         1436             1180 1409   1136  
CCSD=FULL         1211             1180 1411 1403 1361  
CCSD(T)         1430             1176 1402      
CCSD(T)=FULL         1431             1176 1404      
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 1357 1353 1382 1387 1394 1394     1405
density functional B3LYP 1381 1368 1391 1385 1412 1412     1400
PBEPBE                 1382
Moller Plesset perturbation MP2 1362 1314 1160 1111 1394 1394     1333
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.