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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
sulfur dimer anion S2- HS2 Thiosulfeno radical

Bonding changes

Bond type S=S lost 1
Bond type H-S gained 1
Bond type S-S gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1367
G3 1364
G3B3 1366
CBS-Q 1358

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1977 1345 1402 1338 1397 1407 1388 1381 1395 1420 1410 1426 1418   1389 1400 1403
density functional LSDA 1904 1376 1376 1313 1366 1373 1343 1335 1346 1389   1395 1377   1348 1358  
SVWN   1319     1394   1343                    
BLYP 1945 1356 1409 1348 1397   1367 1361 1372 1418   1425 1406        
B1B95 1930 1400 1400 1334 1392 1392 1373 1366 1377 1415   1417 1408   1377 1388  
B3LYP 1934 1345 1403 1340 1393 1401 1370 1364 1375 1416 1394 1421 1406 1398 1373 1384 1388
B3LYPultrafine         1393                     1384  
B3PW91 1925 1339 1398 1337 1392 1400 1377 1371 1382 1416   1418 1409        
mPW1PW91 1924 1336 1396 1335 1391 1399 1376 1371 1382 1415   1417 1409        
M06-2X     1377   1377                        
PBEPBE 1932 1343 1399 1339 1390 1398 1367 1362 1373 1413   1418 1404        
PBE1PBE         1387                        
HSEh1PBE   1334     1388               1405        
TPSSh         1395   1379     1419     1412        
wB97X-D     1396   1390   1375   1380   1396 1375 1408     1390  
B97D3   1362     1410       1392             1401  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 1985 1322 1394 1313 1381 1409 1382 1357 1395 1392 1407 1420 1396 1382 1359 1369 1369
MP2=FULL 1986 1321 1394 1313 1381 1410 1383 1357 1396 1394   1422 1400 1384      
MP3         1395                        
MP3=FULL         1396   1399                    
MP4   1340     1397       1411       1408        
Configuration interaction CID   1344 1410 1335 1400     1380                  
CISD   1351 1411 1341 1401     1381                  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   1360 1417 1349 1405 1432 1405 1383 1420 1414   1446 1418        
QCISD(T)         1404             1446 1415   1383 1387  
Coupled Cluster CCD   1344 1412 1334 1400 1427 1401 1378 1416 1410   1441 1414   1382 1390  
CCSD         1405                        
CCSD(T)                       1446 1415   1382    
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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 1332 1395 1334 1392 1347 1362
density functional B3LYP 1328 1384 1331 1386 1345 1358
Moller Plesset perturbation MP2 1312 1372 1309 1367 1335 1341
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.