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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
thiocyanide anion SCN- HSCN thiocyanic acid

Bonding changes

Bond type H-S gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1 1312
G2MP2 1316
G2 1290
G3 1288
G3B3 1292
G4 1295
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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1794 1279 1335 1264 1317 1327 1305 1305 1319 1337     1336 1329 1305 1317
density functional BLYP 1753 1316 1350 1297 1328 1336 1293 1301 1313 1343     1345 1323    
B3LYP 1752 1305 1344 1288 1324 1332 1297 1301 1313 1340     1341 1323 1297 1307
B3LYPultrafine         1324                     1307
B3PW91 1743 1297 1337 1285 1321 1329 1301 1304 1316 1338     1337 1325    
mPW1PW91 1743 1294 1335 1283 1320 1328 1300 1304 1316 1337     1336 1325    
M06-2X     1328                          
PBEPBE 1739 1302 1337 1287 1319 1327 1291 1298 1309 1335     1336 1319    
HSEh1PBE         1316                      
TPSSh         1325   1304     1342       1329    
wB97X-D     1339   1323   1302   1318     1316 1362 1327   1314
B97D3   1318     1338   1310   1328   1322 1326   1337   1321
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1835 1309 1349 1289 1319 1347 1314 1299 1337 1326     1347 1322 1292  
MP2=FULL 1836 1309 1349 1289 1319 1348 1315 1299 1338 1327     1349 1325    
MP3         1331   1354                  
MP3=FULL         1331   1331                  
MP4   1319     1331       1350              
B2PLYP                           1322    
Configuration interaction CID   1314 1358 1295 1330     1314                
CISD   1313 1357 1294 1330     1314                
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   1323 1366 1303 1336 1363 1332 1318 1355 1342            
QCISD(T)         1335                      
Coupled Cluster CCD   1324 1366 1304 1337 1364 1334 1319 1356 1342            
CCSD         1336                      
CCSD(T)         1335                      
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 aug-cc-pVDZ 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 cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1251 1309 1254 1307 1262 1265     1328
density functional B3LYP 1266 1307 1269 1309 1277 1282     1321
PBEPBE                 1317
Moller Plesset perturbation MP2 1274 1303 1273 1299 1286 1288     1319
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.