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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
cyanate NCO- HOCN cyanic acid

Bonding changes

Bond type C=N lost 1
Bond type C=O lost 1
Bond type C#N gained 1
Bond type C-O gained 1
Bond type H-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1286
G3 1290
G3B3 1294
G3MP2  
G4 1293
CBS-Q 1285

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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1820 1406 1406 1348 1352 1370 1326 1339 1360 1375   1337 1342 1371 1351 1342 1326 1333
density functional LSDA 1705 1369 1369 1312 1325 1339 1274 1295 1314 1343       1340 1304   1276  
BLYP 1736 1402 1402 1343 1355 1370 1294 1327 1345 1372                
B1B95 1743 1404 1404 1353 1361 1376 1320 1341 1360         1376 1350      
B3LYP 1745 1400 1400 1342 1353 1368 1303 1328 1347 1372   1315 1322 1368 1335   1304 1310
B3LYPultrafine         1353                         1310
B3PW91 1737 1391 1391 1339 1350 1365 1310 1328 1347 1370       1365 1338      
mPW1PW91 1740 1391 1391 1339 1349 1365 1310 1328 1348 1370       1365 1339      
M06-2X     1392                              
PBEPBE 1725 1389 1389 1334 1347 1363 1296 1323 1341 1367     1317 1361 1330      
PBE1PBE         1347                          
TPSSh         1351   1308     1371         1338      
wB97X-D     1396   1352   1311   1350     1324   1311 1342     1321
B97D3   1399     1360   1312   1355   1317       1345     1320
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1829 1412 1412 1345 1342 1372   1326 1363 1362   1330 1326 1375 1339   1301  
MP2=FULL 1829 1412 1412 1345 1342 1372 1310 1326 1364 1363       1375 1341      
MP3                                    
MP3=FULL         1360   1336                      
B2PLYP                             1335      
Configuration interaction CID   1429 1429 1362 1357     1344                    
CISD   1425 1425 1359 1355     1342                    
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   1431 1431 1363 1358 1388 1330 1343           1391        
Coupled Cluster CCD   1439 1439 1369 1363 1392 1335 1348           1396        
CCSD                                    
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         1323 1325 1326 1327 1332 1331
density functional B3LYP         1309 1321 1311 1320 1318 1318
Moller Plesset perturbation MP2         1309 1308 1312 1309 1316 1316
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.