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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
phenyl anion C6H5- C6H6 Trimethylenecycopropane

Bonding changes

Bond type H-C changed by +1
Bond type C:C lost 6
Bond type C-C gained 3
Bond type C=C gained 3
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1 1313
G2MP2 1317
G2 1290
G3 1295
G3B3 1297
CBS-Q 1317

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 daug-cc-pVTZ
hartree fock HF 1641 1357 1357 1363 1378 1384 1326 1350 1356 1392   1340 1352 1352 1318 1335 1335
density functional LSDA 1618 1335 1335 1352 1355 1358 1288 1313 1319 1358   1299 1320 1308 1273 1287  
BLYP 1645 1395 1395 1412 1416 1419 1342 1377 1382 1420   1359 1377 1372      
B1B95 1638 1371 1371 1392 1396 1396 1340 1363 1369 1403   1351 1365 1361 1327 1342  
B3LYP 1635 1380 1380 1395 1400 1404 1335 1364 1370 1407   1349 1365 1361 1322 1339  
B3LYPultrafine         1400               1365 1361 1322 1339  
B3PW91 1637 1369 1369 1390 1395 1399 1339 1361 1367 1401   1351 1364 1361      
mPW1PW91 1632 1362 1362 1383 1389 1393 1333 1355 1362 1396   1345 1358 1355 1321 1337  
M06-2X 1632 1357 1357 1371 1374 1378 1318 1340 1346 1383   1329 1344 1338 1307 1322  
PBEPBE 1425 1373 1373 1395 1400 1403 1334 1363 1369 1404   1349 1366 1360 1322 1336  
PBEPBEultrafine         1400               1366 1360 1322 1336  
PBE1PBE 1632 1357 1357 1378 1384 1384 1327 1351 1357 1390   1339 1353 1349 1316 1330  
HSEh1PBE 1633 1361 1361 1380 1386 1390   1353 1359 1393   1340 1355 1351 1317 1332  
TPSSh                   1414              
wB97X-D     1367   1384   1324   1356     1339 1324 1351   1332  
B97D3   1389     1418   1353   1387   1358 1368   1381   1358  
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 1697 1366 1366 1367 1357 1374 1298 1317 1332 1360     1327 1310 1269 1059  
MP2=FULL 1697 1366 1366 1368 1358 1376 1300 1317 1333 1364     1328 1317 1271 1062  
MP3         1380                        
MP4   1390     1379       1355       1351   1294    
MP4=FULL   1391     1380       1356       1353   1296    
Configuration interaction CID   1150 1150 1153 1377     1112                  
CISD   1151 1151 1153 1378     1345                  
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   1405 1405 1406 1390 1406 1335 1352 1367     1133 1363 1348 1310 1100  
QCISD(T)         1388               1360 1120 1304    
Coupled Cluster CCD   1405 1405 1406 1388 1404 1335 1350 1365 1393   1131 1361   1310 1098  
CCSD         1390             1133 1362 1122 1087    
CCSD=FULL         1165             1134 1364 1356 1313    
CCSD(T)         1387               1360 1342 1304    
CCSD(T)=FULL         1389               1362   1306    
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 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 1294 1310 1309 1328 1322 1322     1344
density functional B3LYP 1329 1335 1330 1339 1357 1357     1351
PBEPBE                 1351
Moller Plesset perturbation MP2 1305 1294   1080 1327 1327     1299
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.