return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity

Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Bromine atom anion Br- HBr hydrogen bromide

Bonding changes

Bond type H-Br gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2  
G3B3 1333
G3MP2  
G4 1333

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 2089 1361 1409 1328 1370 1385 1329 1327   1393   1374 1348 1341 1326 1336 1337
density functional LSDA 1819 744 1425 1355 1384 1396 1322 1328 1341 1403   1384 1343   1319    
SVWN                     1336            
BLYP   1426 1456 1389 1413 1425 1340 1355   1431   1412 1367        
B1B95 1782 820 1443 1378 1399 1422 1357 1358 1372 1428   1404 1368   1343 1353  
B3LYP 1841 1409 1443 1375 1402 1415 1341 1348   1422 1357 1402 1363 1353 1337 1346 1347
B3LYPultrafine                               1346  
B3PW91   1400 1437 1369 1400 1413 1349 1352   1419   1400 1368        
mPW1PW91 2156 1396 1435 1365 1397 1411 1347 1351   1417   1398 1367   1343    
M06-2X     1379   1379                        
PBEPBE   1411 1446 1379 1407 1419 1343 1354   1425   1406 1368   1341 1349  
HSEh1PBE         1395                        
TPSSh         1403   1351     1422     1371        
wB97X-D     1434   1397   1346   1365   1361 1346 1367     1353  
B97D3   1428     1420       1379             1362  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2   1396 1416 1358 1371 1401 1338 1339   1402 1367 1403 1370 1354 1337 1350 1349
MP2=FULL   1396 1417 1359 1372 1403 1340 1338   1406   1405 1375 1358 1339 1360  
MP3         1380                        
MP3=FULL         1381   1350                    
MP4   1409     1385               1380        
B2PLYP                         1364        
Configuration interaction CID   1408 1427 1369 1382     1349                  
CISD   1409 1428 1370 1383     1350                  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   1410 1431 1371 1385 1414 1351 1352   1412   1418 1380     1362  
QCISD(T)         1387                        
Coupled Cluster CCD   1409 1429 1370 1383 1412 1350 1351   1411   1417          
CCSD         1385               1380        
CCSD(T)         1387             1421 1381   1351 1361  
CCSD(T)=FULL         1388             1423 1386   1353 1370  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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 1286   1290   1315 1277
density functional B3LYP 1317   1320   1350 1298
Moller Plesset perturbation MP2 1310   1314   1352 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.