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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
nitrate anion NO3- HNO3 Nitric acid

Bonding changes

Bond type N-O changed by -2
Bond type H-O gained 1
Bond type N=O gained 2
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2  
G3  
G3B3  
G4 1320
CBS-Q 1310

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-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF 1798 1391 1391 1306 1359 1375 1334 1354 1372 1390 1348 1383 1371 1342 1352  
density functional LSDA 1840 1442 1442 1342 1380 1393 1315 1356 1373 1401   1402 1362 1321   1362
SVWN   1442     1380   1315                  
BLYP 1855 1472 1472 1375 1410 1422 1334 1389 1404 1430   1431 1390 1340    
B1B95 1832 1460 1460 1373 1388 1424 1361 1397 1413 1434   1431 1383 1345 1354  
B3LYP 1831 1447 1447 1353 1393 1406 1332 1375 1391 1416 1352   1381 1338 1347  
B3LYPultrafine         1393   1332           1381   1347  
B3PW91 1826 1439 1439 1350 1392 1405 1342 1375 1392 1416   1413 1386 1349 1357  
mPW1PW91 1822 1430 1435 1346 1385 1399 1337 1370 1391 1415   1406 1381 1347    
M06-2X     5641   1376         1400     1363   1337  
PBEPBE 1852 1461 1461 1369 1405 1418 1339 1386 1403 1427   1426 1392 1345 1353  
PBEPBEultrafine         1405                      
PBE1PBE         1388                      
HSEh1PBE   1435     1388   1337           1382      
TPSSh         1398   1345     1422     1391      
wB97X-D     1433   1387   1338   1389   1358 1381 1384   1357  
B97D3   1465     1415       1415           1371  
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-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 1915 1466 1466 1359 1383 1411   1379 1414 1411 1370 1429 1391 1342 1348  
MP2=FULL   1466     1383 1411 1341 1379 1414 1412   1430 1393   1351  
MP3         1380                      
MP3=FULL         1380   1349                  
MP4         1392               1401      
B2PLYP         1388         1413     1383   1345  
B2PLYP=FULLultrafine         1377                      
Configuration interaction CID         1373                      
CISD         1373                      
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-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   1462     1385 1413 1347 1382 1416 1412     1394   1356  
Coupled Cluster CCD         1383                      
CCSD         1384         1412     1393   1356  
CCSD=FULL         1384         1413     1396   1359  
CCSD(T)         1389                      
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-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

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 1277 1333 1281 1335 1288 1288
density functional B3LYP 1311 1356 1312 1355 1323 1323
Moller Plesset perturbation MP2 1317 1347 1318 1345 1328 1328
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.