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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
trifluoro acetate anion CF3COO- CF3COOH trifluoroacetic 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 1312
G3B3 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-pVTZ
hartree fock HF 1846 1412 1412 1342 1391 1409 1363 1379 1397 1420   1371 1382 1405 1392  
density functional LSDA   1412         1312 1343 1360 1396       1387 1348  
BLYP 1794 1434 1434 1353 1335 1348 1322 1364 1380 1415   1335   1404 1364  
B1B95 1729 1440 1440 1376 1348 1348 1300 1395 1412 1439   1378   1427 1403 1352
B3LYP 1798 1425 1425 1349 1396 1410 1333 1367 1383 1415   1344 1356 1404 1371 1343
B3LYPultrafine         1396                 1404 1371  
B3PW91 1731 1419 1419 1347 1396 1410 1344 1370 1386 1417   1354   1405 1378  
mPW1PW91 1732 1418 1418 1347 1396 1410 1345 1371 1388 1418   1356   1405 1380  
M06-2X 1739 1408 1408 1340 1387 1401 1339 1360 1376 1408   1340   1396 1363  
PBEPBE 1798 1425 1425 1349 1332 1346 1329 1366 1383 1415   1342 1354 1403 1370  
PBEPBEultrafine         1397                 1403 1370  
PBE1PBE 1801 1417 1417 1345 1394 1394 1274 1370 1387 1416   1353   1404 1378  
HSEh1PBE 1735 1417 1417 1345 1394 1408   1369 1386 1416   1351   1403 1377  
TPSSh                   1416            
wB97X-D     1420   1397   1277   1388     1357   1389 1382 1359
B97D3                     1355          
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-pVTZ
Moller Plesset perturbation MP2 1861 1429 1429 1339 1379 1407   1365   1407     1360 1411 1376 1340
MP2=FULL 1862 1429 1429 1339 1379 1408       1409       1412 1380  
MP3         1391                      
MP4   1431     1385       1407     1362   1419    
MP4=FULL   1431     1386       1407         1419    
B2PLYP 1814 1423 1423 1342 1388 1407 1332 1365 1387 1411   1346   1404 1372  
B2PLYP=FULL 1815 1423 1423 1342 1389 1407 1332 1365 1388 1412   1279   1404 1373  
Configuration interaction CID   1433 1433 1351 1391     1380                
CISD   1432 1432 1350 1391     1380                
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-pVTZ
Quadratic configuration interaction QCISD   1442 1442 1354 1391 1420 1282 1379 1412 1350   1372   1423 1390  
QCISD(T)         1322             1300   1422    
Coupled Cluster CCD   1445 1445 1357 1393 1421 1286 1381 1415 1420   1375   1426 1393  
CCSD         1392             1373   1424 1392  
CCSD=FULL                       1374   1425 1396  
CCSD(T)         1389             1369   1423    
CCSD(T)=FULL                       1369   1424    
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-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         1309 1361 1312 1360 1315 1315
density functional B3LYP         1298 1349 1299 1348 1308 1308
Moller Plesset perturbation MP2         1286 1334 1287 1332 1292 1291
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.