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Calculated Proton Affinity

20 10 26 10 44
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 1342
G2MP2 1351
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 cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 1846 1412 1412 1342 1391 1409 1363 1379 1397 1420   1371 1405 1392   1375
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 1396 1412 1439   1378 1427 1403 1352  
B3LYP 1798 1425 1425 1349 1396 1410 1333 1367 1383 1415   1344 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 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   1278   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 cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1861 1429 1429 1339 1379 1407   1365   1407     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 1388 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 cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-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 cc-pVDZ cc-pVTZ 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 1309 1361 1312 1360 1315 1315     1382
density functional B3LYP 1298 1349 1299 1348 1308 1308     1356
PBEPBE                 1354
Moller Plesset perturbation MP2 1286 1334 1287 1332 1292 1291     1360
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.