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Calculated Proton Affinity

15 11 04 06 09
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  
G2MP2  
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1641 1357 1357 1363 1378 1384 1326 1350 1356 1392   1340 1344 1352 1352 1318 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 1351 1365 1361 1322 1339
B3LYPultrafine         1400                 1365 1361 1322 1339
B3PW91 1637 1369 1369 1390 1395 1399 1339 1361 1367 1401   1350   1364 1361    
mPW1PW91 1632 1362 1362 1383 1389 1393 1333 1355 1362 1395   1345   1358 1355 1321 1337
M06-2X 1632 1357 1357 1371 1374 1378 1317 1340 1346 1382   1329   1344 1338 1307 1322
PBEPBE 1425 1373 1373 1395 1400 1403 1334 1363 1369 1404   1349 1351 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     1417   1353   1387   1358       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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1696 1366 1366 1367 1357 1374 1298 1317 1332 1360     1299 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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   1405 1405 1406 1390 1406 1335 1352 1367     1133   1362 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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

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         1294 1310 1309 1328 1322 1322
density functional B3LYP         1329 1335 1330 1339 1357 1357
Moller Plesset perturbation MP2         1305 1294   1080 1327 1327
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.