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Calculated Proton Affinity

20 10 26 10 44
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
semi-empirical AM1  
PM3  
PM6  
composite G2 1352
G3 1351
G3B3 1349
G3MP2 1351
G4 1349
CBS-Q 1346

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1808 1361 1409 1328 1370 1385 1329 1327 1344 1393 1335 1342 1374 1348 1341 1326 1336 1337 1326 1336
ROHF   1361 1409 1328 1370 1385 1314 1327 1344   1335 1342 1374 1348 1341 1326 1336 1337 1326 1336
density functional LSDA 1819 744 1425 1355 1384 1396 1322 1328 1341 1403     1384 1343   1319        
BLYP 1862 1426 1456 1389 1413 1425 1340 1355 1367 1431 1344 1361 1412 1367   1337 1345   1337 1345
B1B95 1782 820 1443 1378 1399 1422 1357 1372 1372 1428 1352 1362 1404 1368   1343 1353   1343 1353
B3LYP 1841 1409 1443 1375 1402 1415 1341 1349 1362 1422 1345 1357 1402 1363 1353 1337 1346 1347 1337 1346
B3LYPultrafine   1409     1402 1415 1341 1348   1422 1345 1357 1402 1363   1337 1346   1337 1346
B3PW91 1830 1400 1437 1369 1400 1413 1349 1352 1366 1419 1354 1362 1400 1368   1345 1355   1346 1355
mPW1PW91 2156 1396 1435 1365 1397 1411 1347 1351 1365 1417 1352 1361 1398 1367   1343 1353   1344 1354
M06-2X 1810 1381 1422 1345 1379 1392 1331 1330 1343 1400   1342 1378 1349   1326 1336   1327 1336
PBEPBE 1846 1412 1446 1379 1407 1419 1344 1354 1367 1425 1348 1362 1406 1368   1341 1349   1341 1349
PBEPBEultrafine   1411     1407 1419 1344 1354   1426 1348 1362 1406 1368   1340 1349   1341 1349
PBE1PBE 1825 1433 1433 1362 1395 1395 1344 1348 1362 1415 1349 1358 1396 1364   1341 1350   1341 1350
HSEh1PBE 1825 1395 1433 1363 1395 1409 1344 1347 1361 1415 1348 1357 1396 1363   1340 1349   1340 1349
TPSSh 1840 1402 1439 1373 1403 1416 1351 1356 1369 1422 1356 1365 1403 1371 1364 1348 1357 1357 1348 1357
wB97X-D 1833 1394 1434 1364 1397 1410 1346 1351 1365 1416 1352 1361 -5028 1367 1359 1342 1353 1354 1342 1353
B97D3 1842 1428 1460 1394 1420 1433 1357 1366 1379 1439 1361 1373 1419 1379 1370 1353 1362 1363 1353  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1845 1396 1416 1358 1371 1401 1338 1339 1375 1402 1340 1367 1403 1370 1354 1337 1350 1349 1336 1351
MP2=FULL 1845 1396 1417 1359 1372 1403 1340 1338 1376 1406 1341 1368 1405 1375 1358 1339 1360 1354 1338 1365
MP3         1380   1410       1348 1378 1415 1378         1346 1360
MP3=FULL   1405 1427 1368 1381 1412 1350 1349 1387 1414 1351 1379 1416 1383   1349 1368   1349 1372
MP4   1409     1385       1389   1349 1381 1420 1380   1350 1360   1349 1361
MP4=FULL   1409     1386       1390   1351   1422 1385   1352 1369   1351 1373
B2PLYP   1401 1432 1366 1390 1408 1339 1344 1365 1413 1342 1359 1401 1364   1336 1345   1335 1346
B2PLYP=FULL   1401 1432 1366 1390 1409 1339 1344 1365 1414 1342 1359 1401 1365   1336 1348   1336 1349
B2PLYP=FULLultrafine   1401 1432 1366   1409 1339 1344 1365 1414 1342 1360       1336     1336 1350
Configuration interaction CID   1408 1427 1369 1382     1349     1351   1414 1377         1349 1362
CISD   1409 1428 1370 1383     1350     1351   1415 1378         1349 1363
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1410 1431 1371 1385 1414 1351 1352 1388 1412 1352 1380 1418 1380   1350 1362   1350 1364
QCISD(T)         1387     1353     1350 1383 1421 1381   1351 1361   1350 1362
QCISD(T)=FULL         1388   1354       1353   1423 1386 1366 1353 1370 1362 1352 1374
Coupled Cluster CCD   1409 1429 1370 1383 1412 1350 1351 1387 1411 1351 1379 1417 1379   1350 1361   1349 1363
CCSD         1385 1414 1351 1352 1388 1412 1351 1380 1418 1380 1364 1350 1362 1359 1350 1364
CCSD=FULL         1385         1417 1353 1381 1419 1385 1367 1353 1372 1364 1352 1376
CCSD(T)         1387 1417 1352 1353 1390 1412 1350 1383 1421 1381 1363 1351 1361 1357 1350 1362
CCSD(T)=FULL         1388           1352 1384 1423 1386 1366 1353 1370 1362 1352 1374
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ 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 1286   1290   1315 1277 1357   1350
ROHF             1357   1350
density functional LSDA             1355    
BLYP             1381   1368
B1B95             1379   1369
B3LYP 1317   1320   1350 1298 1375   1364
B3LYPultrafine             1375   1364
B3PW91             1378   1369
mPW1PW91             1377   1369
M06-2X             1358   1351
PBEPBE             1380   1369
PBEPBEultrafine             1380   1369
PBE1PBE             1375   1365
HSEh1PBE             1374   1364
TPSSh             1381   1372
wB97X-D 1312   1315   1339 1297 1378   1369
B97D3             1391   1380
Moller Plesset perturbation MP2 1310   1314   1352 1299 1379   1368
MP2=FULL             1383   1371
ROMP2             1379    
MP3             1387   1376
MP3=FULL             1390   1379
MP4             1390   1379
MP4=FULL             1393   1382
B2PLYP             1375   1364
B2PLYP=FULL             1376   1365
B2PLYP=FULLultrafine             1376   1365
Configuration interaction CID             1386   1376
CISD             1387   1377
Quadratic configuration interaction QCISD             1389   1379
QCISD(T)             1391   1380
QCISD(T)=FULL             1394   1383
Coupled Cluster CCD             1388   1378
CCSD             1389   1379
CCSD=FULL             1392   1382
CCSD(T)             1391   1380
CCSD(T)=FULL             1394   1383
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.