return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity

Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
perchlorate anion ClO4- HClO4 perchloric 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 1215
G3 1215
G3B3 1223
G3MP2  
G4 1223
CBS-Q 1211

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 cc-pV(T+d)Z
hartree fock HF 1635 1301 1245 1224 1227 1244 1223 1213 1232 1274 1230 1254 1253 1233 1242 1255
density functional LSDA 1877 2198 1307 1261 1265 1278 1229 1232 1251 1294   1297 1259 1240    
SVWN   1351     1265   1229       1238          
BLYP 1894 1400 1354 1307 1305 1318 1258 1274 1291 1333   1335 1295      
B3LYP 1825 1353 1319 1262 1280 1293 1246 1252 1270 1312 1256 1309 1278 1255 1256 1277
B3LYPultrafine         1280                   1256  
B3PW91 1829 1344 1309 1259 1277 1291 1253 1252 1271 1311   1306 1282      
mPW1PW91 1805 1334 1303 1250 1273 1287 1249 1249 1268 1308   1301 1280      
M06-2X     1254   1254                      
PBEPBE 1894 1384 1337 1297 1297 1310 1259 1268 1286 1326   1326 1293      
PBE1PBE         1271                      
HSEh1PBE   1365     1312               1319      
TPSSh         1287   1259     1320     1289      
wB97X-D     1301   1270   1246   1265   1257 1246 1278   1262  
B97D3   1392     1310       1302           1287  
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2   1342 1323 1240 1265 1293 1250 1251 1289 1301 1270 1322 1282 1257   1237
MP2=FULL   1342 1323 1240 1264 1293 1249 1251 1289 1301   1322 1285     1284
MP3         1254                      
MP3=FULL         1254   1247                  
MP4         1275       1302              
B2PLYP         1273                      
Configuration interaction CID   1298 1289 1204 1243     1231                
CISD   1300 1290 1205 1244     1232                
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   1360 1318   1260 1289 1248 1248 1284 1321            
QCISD(T)         1268                      
Coupled Cluster CCD   1324 1311 1223 1257 1285 1248 1245 1281 1297            
CCSD         1259                      
CCSD(T)         1267                      
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 cc-pV(T+d)Z

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 1201 1212 1202 1214 1222 1226
density functional B3LYP 1224 1259 1224 1257 1243 1245
Moller Plesset perturbation MP2 1199 1248 1205 1245 1219 1229
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.