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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Chlorine atom anion Cl- HCl Hydrogen chloride

Bonding changes

Bond type H-Cl gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1376
G3 1375
G3B3  
G3MP2 1373
G4 1379
CBS-Q 1367

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
hartree fock HF 1701 1337 1392 1328 1383 1399 1366 1352 1374 1412   1386 1394 1418 1405 1395 1370 1384 1386       1384
density functional LSDA 1714 1062 1405 1352 1391 1404 1350 1341 1361 1416     1385 1426 1395   1356 1365         1366
SVWN   1365     1391 1404 1350 1341 1361 1416     1385 1426 1395   1356 1365         1366
BLYP 1742 1395 1432 1381 1418 1430 1367 1364 1382 1439     1409 1449 1417   1370 1380         1380
B1B95 1697 1109 1417 1366 1409 1422 1377 1387 1387 1432 1395   1410 1439 1420   1381 1392     1362 1416 1392
B3LYP 1725 1381 1422 1369 1409 1423 1370 1362 1381 1433   1387 1405 1441 1415 1401 1373 1384 1386 1386     1384
B3LYPultrafine   1381 1422 1369 1409 1423 1370 1362 1381 1433 1386 1387 1405 1441 1415   1373 1384         1384
B3PW91 1718 1376 1418 1367 1409 1423 1380 1369 1389 1434     1410 1441 1420   1383 1394         1395
mPW1PW91 1714 1371 1416 1364 1405 1419 1377 1367 1389 1433     1410 1437 1418   1382 1394 1396       1394
M06-2X 1703 1361 1395 1350 1395 1408 1365 1354 1373 1419     1394 1428 1405   1371 1380         1381
PBEPBE 1732 1386 1425 1375 1413 1426 1372 1367 1386 1437   1390 1410 1445 1419   1376 1386     721 777 1386
PBEPBEultrafine   1386     1413 1426 1372 1367       1390 1410 1445 1419   1376 1386         1386
PBE1PBE 1715 1106 1414 1361 1404 1418 1375 1365 1385 1430     1407 1437 1417   1379 1390         1390
HSEh1PBE 1715 1371 1414 1362 1404 1419 1375 1365 1385 1430     1406 1437 1416   1379 1390         1390
TPSSh         1412   1381     2538         1421               1395
wB97X-D     3129   2857   1961   2689       2871 1961 2802     2000         1391
B97D3   3105     2825       2595                 2033         1400
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1738 1363 1414 1349 2863 1434 1390 2703 1409 1419   1389 1426 1450 1420 1399 1371 1385 1383       1385
MP2=FULL 1738 1363 1414 1349 1400 1435 1391 1365 1410 1420     1427 1451 1423 1402 1373 1391 1386       1393
MP3         1409   1400           1436 1460 1428               1395
MP3=FULL         1409   1402                               1403
MP4   1372     1412       1422       1439 1464 1431   1383 1394         1394
MP4=FULL   1373     1412       1423         1466 1434   1385 1400         1402
B2PLYP 1726 1371 1417 1359 1405 1424 1376 1362 1390 1426     1411 1442 1416   1371 1383         1383
B2PLYP=FULL   1371     1405   1376                               1385
B2PLYP=FULLultrafine                                             1384
Configuration interaction CID   1371 1423 1357 1410     1376                             1398
CISD     1423 1358 1410     1376                             1399
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1373 1426 1359 1412 1445 1401 1378 1421 1429     1438 1462 1430   1384 1398     1227 1432 1398
QCISD(T)         1413     1378         1440 1465 1432   1384 1395         1396
QCISD(T)=FULL                                             1403
QCISD(TQ)         1414   1401             1466 1432 1408 1385 1396 1392        
Coupled Cluster CCD   1372 1425 1358 1411 1444 1402 1377 1421 1428     1438 1461 1429 1408 1384 1397 1394 1399     1398
CCSD         1412         1429     1438 1462 1430 1409 1384 1398 1395       1398
CCSD=FULL         1412         1431     1439 1463 1433 1411 1386 1404 1398       1406
CCSD(T)         1413 1447 1401 1378 1423 1431   1400 1440 1465 1432 1408 1384 1395 1392       1396
CCSD(T)=FULL         1414   1427           1441 1467 1435 1410 1386 1401 1395       1403
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ 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
hartree fock HF 1327 1383 1324 1377 1365 1364
density functional B1B95       1400    
B3LYP 1358 1400 1357 1398 1404 1404
B3LYPultrafine       1398 1404  
Moller Plesset perturbation MP2 1350 1394 1343 1386 1398 1393
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.