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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 1266
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1811 1340 1343 1263 1310 1329 1304 1299 1317 1351 1311 1340 1330 1311  
density functional LSDA 1864 590 1354 1273 1308 1321 1269 1276 1292 1338   1340 1301 1276  
SVWN   1362     1308           1278        
BLYP 1873 1391 1378 1303 1330 1344 1283 1298 1313 1359   1361 1321    
B1B95 1853 617 1374 1314 1322 1370 1315 1321 1337 1372   1370 1326 1302  
B3LYP 1854 1373 1367 1288 1324 1338 1289 1297 1313 1356 1299 1354 1322 1295  
B3LYPultrafine         1324               1322    
B3PW91 1850   1363 1287 1325 1340 1298 1301 1318 1358   1354 1328    
mPW1PW91 1847 1359 1360 1284 1318 1334 1293 1296 1318 1358   1348 1329 1305  
M06-2X     1313   1313                    
PBEPBE 1872 1382 1370 1297 1328 1342 1288 1299 1315 1359   1358 1325 1294  
PBEPBEultrafine         1328                    
PBE1PBE         1322                    
HSEh1PBE   1364     1321   1225           1326    
TPSSh                   1359          
wB97X-D     1363   1324   1298   1320   1309 1298 1330   1312
B97D3   1388     1341       1330           1316
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 1900 1374 1368 1275 1307 1334   1295 1328 1343 1307 1360 1322    
MP2=FULL         1307 1335 1287 1295 1329   1308   1325    
MP3         1314                    
B2PLYP                         1321    
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   1382     1315 1343 1299   1337   1320 1368 1333    
QCISD(T)         1316           1319 1370 1332    
Coupled Cluster CCD         1315           1321        
CCSD                     1320        
CCSD(T)         1316           1319 1370 1333    
CCSD(T)=FULL         1316           1320        
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 1240 1291 1243 1295 1254 1254
density functional B3LYP 1257 1298 1257 1298 1273 1274
Moller Plesset perturbation MP2 1243 1279 1242 1280 1257 1255
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.