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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 G1  
G2MP2  
G2 1284
G3 1284
G3B3 1294
G4  
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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF     1378   1334 1351 1311 1327 1346 1367   1324 1335 1363 1347 1316 1323
density functional LSDA     1426 1359 1361 1373 1302 1337 1355 1378       1396 1344 1310  
BLYP 1953 1501   1396 1404 1416 1334 1381 1397 1421       1435      
B3LYP       1360 1380   1324 1361 1378 1400   1344   1412 1367 1329 1329
B3LYPultrafine         1380                        
B3PW91 1889 1456 1433 1359 1376 1390 1331 1359 1377 1397       1407      
mPW1PW91 1865 1447 1427 1350 1372 1386 1327 1356 1374         1403 1367    
M06-2X     1405   1355                        
PBEPBE 1955     1390 1393 1406 1332 1373 1390 1411     1355 1425 1378    
PBE1PBE         1369                        
HSEh1PBE   1448     1343   1324               1337    
TPSSh             1335     1404              
wB97X-D     1427   1371   1326   1372     1344   1326 1366   1334
B97D3         1408   1353   1406   1350           1357
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2   1463 1455 1350 1371 1398 1333 1367 1404 1389   1364 1349 1433 1372 1335  
MP2=FULL   1463 1456 1351 1370 1398 1332 1367 1404 1388       1433 1374    
MP3         1360                        
MP3=FULL                                  
MP4         1382       1421                
B2PLYP                                  
Configuration interaction CID   1411 1422   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) 6-311+G(3df,2p) TZVP Def2TZVPP 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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         1257 1309 1262 1309    
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.