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Calculated Proton Affinity

15 11 04 06 09
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  
G2MP2  
G2  
G3  
G3B3  
G3MP2  
G4 1249
CBS-Q 1432

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 cc-pV(T+d)Z
hartree fock HF 1657 1309 1309 1292 1353 1357 1297 1325 1327 1363   1304 1307 1328 1317 1295 1292 1317
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 1274 1299 1300 1338   1276 1278 1306 1288 1266 1267 1288
B3LYPultrafine         1339                       1267  
B3PW91 1601 1321 1321 1308 1346 1348 1292 1311 1312 1346       1317 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     1284 1311 1293     1293
PBE1PBE         1345                          
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       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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 1662 1313 1313 1295 1332 1347   1295 1307 1332   1081 1272 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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
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 Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         1276 1338 1263 1317 1256 1256
density functional B3LYP         1290 1327 1267 1299 1274 1275
Moller Plesset perturbation MP2         1280 1321 1260 1288 1261 1261
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.