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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
bisulfate anion HSO4- H2SO4 Sulfuric acid

Bonding changes

Bond type H-O changed by +1
Bond type O-S changed by +1
Bond type O=S changed by -1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G3  
G3B3  
G4 1197
CBS-Q 1260

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 1753 1273 1267 1200 1310 1329 1304 1299 1317 1351   1311 1324 1340 1330 1311  
density functional LSDA 1809   1288 1217 1240 1254 1202 1276 1224 1269       1274 1233 1212  
BLYP 1823 1336 1316 1250 1266 1280 1283 1298 1249 1294       1299 1256    
B1B95 1797   1305 1256 1252 1300 1315 1321 1266 1301       1301 1255 1235  
B3LYP 1800 1315 1300 1232 1324 1270 1289 1297 1313 1286   1299 1312 1287 1322 1229  
B3LYPultrafine         1255                   1252    
B3PW91 1795   1294 1230 1256 1271 1298 1301 1318 1288       1287 1258    
mPW1PW91 1791 1298 1291 1226 1248 1264 1293 1296 1318 1286       1279 1258 1237  
M06-2X     1274   1242                        
PBEPBE 1819 1325 1306 1242 1262 1277 1288 1299 1249 1292     1314 1294 1258 1231  
PBEPBEultrafine         1263                        
PBE1PBE         1252                        
HSEh1PBE   1303     1251   1225               1255    
TPSSh                   1290              
wB97X-D     1293   1253   1298   1320     1309   1298 1330   1312
B97D3   1332     1275   1305   1264   1315       1274   1316
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 1846 1313 1299 1217 1307 1264   1295 1328 1271   1307 1311 1291 1322    
MP2=FULL         1236 1264 1287 1295 1329     1308     1325    
MP3         1242                        
B2PLYP                             1251    
Configuration interaction CID         1313                        
CISD         1313                        
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   1322     1245 1273 1299   1337     1320   1298 1333    
QCISD(T)         1247             1319   1302 1261    
Coupled Cluster CCD         1243             1321          
CCSD                       1320          
CCSD(T)         1247             1319   1302 1333    
CCSD(T)=FULL         1246             1320          
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         1180 1291 1182 1295 1191 1190
density functional B3LYP         1203 1298 1202 1298 1217 1217
Moller Plesset perturbation MP2         1187 1279 1185 1280 1199 1197
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.