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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Ethynyl anion C2H- CCH2 vinylidene

Bonding changes

Bond type H-C changed by +1
Bond type C#C lost 1
Bond type C=C gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1160
G3 1174
G3B3 1173
G3MP2  
G4 1173
CBS-Q 1172

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 1866 1450 1450 1455 1439 1443 1361 1391 1394 1433 1365 1406 1377 1365 1357 1356 1356
density functional LSDA 1598 1257 1257 1255 1250 1252 1155 1192 1194 1239   1214 1176   1151 1149  
SVWN                     1161            
BLYP 1631 1299 1299 1298 1295 1298 1191 1237 1239 1283   1256 1218        
B1B95 1631 1294 1294 1295 1291 1286 1206 1241 1243 1282   1257 1227   1201 1201  
B3LYP 1643 1304 1304 1303 1299 1302 1205 1244 1246 1289 1212 1262 1227 1214 1200 1199 1200
B3LYPultrafine         1299                     1199  
B3PW91 1657 1314 1314 1316 1311 1314 1230 1261 1263 1303   1278 1248        
mPW1PW91 1664 1319 1319 1321 1316 1319 1235 1267 1269 1308   1284 1254        
M06-2X     1282                            
PBEPBE 1638 1301 1301 1301 1298 1301 1204 1246 1248 1289   1263 1230        
PBE1PBE         1311                        
TPSSh         1319   1236     1311     1256        
wB97X-D     1306   1303   1218   1253   1223 1218 1238     1213  
B97D3   1313     1314       1263             1217  
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 1658 1288 1288 1277 1251 1270 1174 1196 1211 1229 1183 1224 1175 1152 1151 1141 1135
MP2=FULL 1658 1287 1287 1277 1250 1270 1174 1195 1211 1231   1224 1177 1153   1145 1137
MP3         1283                        
MP3=FULL         1283   1215                    
MP4   1303     1260       1223                
Configuration interaction CID   1344 1344 1339 1309     1259                  
CISD   1356 1356 1352 1319     1269                  
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   1353 1353 1347 1313 1332 1242 1262 1278 1297   1290 1246        
QCISD(T)         1302             1279 1231   1209 1200  
Coupled Cluster CCD   1329 1329 1321 1288 1309 1220 1237 1253 1270   1265 1220   1199 1192  
CCSD         1314                        
CCSD(T)                       1279 1231   1209 1199  
CCSD(T)=FULL         1302                        
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 1423 1407 1402 1379 1410 1409
density functional B3LYP 1273 1265 1253 1234 1256 1256
Moller Plesset perturbation MP2 1238 1212 1208 1184 1219 1216
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.