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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
cylopentadienyl anion C5H5- C5H6 Bicyclo[2.1.0]pent-2-ene

Bonding changes

Bond type H-C changed by +1
Bond type C-C changed by +2
Bond type C=C changed by -1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1 1280
G2MP2 1285
G4 1249

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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 1658 1309 1309 1292 1353 1357 1297 1325 1327 1363   1304 1328 1317 1295 1292 1317 1298
density functional BLYP 1589 1321 1321 1305 1337 1338 1266 1294 1295 1334     1302 1279     1279  
B1B95 1604 1331 1331 1319 1352 1358 1302 1325 1325 1357     1327 1310 1291 1292 1310  
B3LYP 1596 1317 1317 1301 1339 1341 1275 1299 1300 1338   1276 1306 1288 1266 1267 1288  
B3LYPultrafine         1339                     1267    
B3PW91 1601 1321 1321 1308 1346 1348 1292 1311 1312 1346     1318 1302     1302  
mPW1PW91 1604 1317 1321 1308 1343 1345 1289 1309 1314 1348     1315 1304     1304  
M06-2X     1310   1335                          
PBEPBE 1595 1323 1323 1307 1342 1343 1279 1304 1305 1341     1311 1293     1293  
PBE1PBE         1346                          
HSEh1PBE   1318     1345   1289             1300        
TPSSh         1359   1304     1360       1314        
wB97X-D     1327   1353   1298   1318     1299 1298 1310   1294    
B97D3   1327     1350   1287   1313   1282 1290   1302   1281    
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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 1662 1313 1313 1295 1332 1347   1295 1307 1332   1081 1305 1283   1255    
MP2=FULL   1314 1314 1295 1333 1348 1277 1295 1308       1305 1287        
MP3         1355                          
MP3=FULL         1356   1306                      
B2PLYP         1337                 1286        
Configuration interaction CID         1356                          
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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   1346 1346 1326 1360 1375 1309 1326         1337          
Coupled Cluster CCD   1347 1347 1327 1361 1376 1310 1326         1337          
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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-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 cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1276 1338 1263 1317 1256 1256     1307
density functional B3LYP 1290 1327 1267 1299 1274 1275     1278
PBEPBE                 1284
Moller Plesset perturbation MP2 1280 1321 1260 1288 1261 1261     1272
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.