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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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF 1846 1412 1412 1342 1391 1409 1363 1379 1397 1420 1371 1405 1392  
density functional LSDA 1795 1412 1412 1332 1379 1392 1312 1343 1360 1396 1321 1387 1348  
SVWN   1412     1379 1392 1312 1343 1360 1396   1387 1348  
BLYP 1794 1434 1434 1353 1398 1412 1322 1364 1380 1415 1335 1404 1364  
B1B95 1794 1440 1440 1376 1417 1417 1368 1395 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 1795 1419 1419 1347 1396 1410 1344 1370 1386 1417 1354 1405 1378  
mPW1PW91 1797 1418 1418 1347 1396 1410 1345 1371 1388 1418 1356 1405 1380  
M06-2X 1807 1408 9043 1340 1387 1401 1339 1360 1376 1408 1340 1396 1363  
PBEPBE 1798 1425 1425 1349 1397 1411 1329 1366 1383 1415 1342 1403 1370  
PBEPBEultrafine         1397             1403 1370  
PBE1PBE 1801 1417 1417 1345 1394 1394 1343 1370 1387 1416 1353 1404 1378  
HSEh1PBE 1800 1417 1417 1345 1394 1408   1369 1386 1416 1351 1403 1377  
TPSSh                   1416        
wB97X-D     1420   1397   1346   1388   1357 1389 1382 1359
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-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 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   1442 1442 1354 1391 1420 1350 1379 1412 1350 1372 1423 1390  
QCISD(T)         1322           1300 1422    
Coupled Cluster CCD   1445 1445 1357 1393 1421 1356 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) TZVP cc-pVDZ cc-pVTZ aug-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
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.