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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
chlorate anion ClO3- HClO3 Chloric Acid

Bonding changes

Bond type H-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 1284
G3 1284
G3B3 1294
G4 1292
CBS-Q 1282

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1689 1363 1378 1287 1334 1351 1311 1327 1346 1367 1324 1363 1347 1316 1323
density functional LSDA 1945 2075 1426 1359 1361 1373 1302 1337 1355 1378   1396 1344 1310  
SVWN   1464     1361   1302                
BLYP 1953 1501 1475 1396 1404 1416 1334 1381 1397 1421   1435 1384    
B3LYP 1885 1464 1444 1360 1380 1394 1324 1361 1378 1400 1344 1412 1367 1329 1329
B3LYPultrafine         1380                   1330
B3PW91 1889 1456 1433 1359 1376 1390 1331 1359 1377 1397   1407 1370    
mPW1PW91 1865 1447 1427 1350 1372 1386 1327 1356 1374 1395   1403 1367    
M06-2X     1355   1355                    
PBEPBE 1955 1491 1457 1390 1393 1406 1332 1373 1390 1411   1425 1378    
HSEh1PBE   1448     1397               1391    
TPSSh         1385   1335     1404     1375    
wB97X-D     1427   1371   1326   1372   1344 1326 1366   1334
B97D3   1498     1408       1406           1357
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1782 1463 1455 1350 1371 1398 1333 1367 1404 1389 1364 1433 1372 1335  
MP2=FULL 1783 1463 1456 1351 1370 1398 1332 1367 1404 1388   1433 1374    
MP3         1360                    
MP3=FULL         1361   1332                
MP4         1382       1421            
Configuration interaction CID   1411 1422 1307 1351     1346              
CISD   1414 1423 1306 1352     1347              
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD     1448   1366 1394 1330 1361 1398 1387          
QCISD(T)         1374                    
Coupled Cluster CCD   1435 1441 1324 1362 1390 1331 1358 1394 1386          
CCSD         1364                    
CCSD(T)         1373                    
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 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
hartree fock HF 1257 1309 1262 1309 1269 1275
density functional B3LYP 1315 1349 1314 1346    
Moller Plesset perturbation MP2   1343   1339    
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.