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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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1872 1508 1508 1509 1516 1521 1447 1475 1479 1517 1444 1365 1454 1490 1466 1455 1445 1446 1446
density functional LSDA 1598 1257 1257 1255 1250 1252 1155 1192 1194 1239   1161   1214 1176   1151 1149  
BLYP 1631 1299 1299 1298 1295 1298 1191 1237 1239 1283   1202   1256 1218        
B1B95 1634 1297 1297 1299 1294 1289 1210 1245 1247 1285   1217   1260 1231   1206 1206  
B3LYP 1643 1304 1304 1303 1299 1302 1205 1244 1246 1289   1212 1214 1262 1227 1214 1200 1199 1200
B3LYPultrafine         1299   1404             1262 1227   1200 1199  
B3PW91 1657 1314 1314 1316 1311 1314 1230 1261 1263 1303   1235   1278 1248        
mPW1PW91 1664 1319 1319 1321 1316 1319 1235 1267 1269 1308   1241   1284 1254   1231 1230  
M06-2X 1637 1290 1290 1291 1282 1285 1202 1233 1234 1272   1206   1250 1217   1198 1195  
PBEPBE 1638 1301 1301 1301 1298 1301 1204 1246 1248 1289   1216 1217 1263 1230   1201 1200  
PBEPBEultrafine         1298                 1263 1230   1201 1200  
PBE1PBE 1662 1314 1314 1315 1311 1311 1228 1262 1264 1303   1235   1278 1248   1224 1223  
HSEh1PBE 1663 1315 1315 1317 1312 1315   1262 1264 1304   1234   1279 1248   1224 1223  
TPSSh         1319   1236     1311         1256        
wB97X-D     1306   1303   1218   1253     1223   1218 1238     1213  
B97D3   1313     1314   1221   1263   1215       1245     1217  
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 aug-cc-pVQZ
Moller Plesset perturbation MP2 1658 1288 1288 1277 1251 1270 1174 1196 1211 1229   1183 1161 1224 1175 1152 1151 1141 1135
MP2=FULL 1658 1452 1452 1277 1448 1468 1380 1401 1211 1231   1183   1426 1394 1153 1151 1145 1137
MP3         1283                            
MP3=FULL         1283   1215                        
MP4   1303     1260       1223     1195   1238 1187   1167 1155  
MP4=FULL   1302     1260       1223         1238 1190   1167 1159  
B2PLYP=FULLultrafine         1502                            
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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   1250   1290 1246   1226 1217  
QCISD(T)         1302             1237   1279 1231   1209 1200  
Coupled Cluster CCD   1329 1329 1321 1288 1309 1220 1237 1253 1270       1265 1220   1199 1192  
CCSD         1314             1252   1291 1247 1228 1227 1218 1215
CCSD=FULL         1314             1252   1291 1248 1229 1227 1222 1178
CCSD(T)         1302   1186   1266     1237   1279 1231 1210 1209 1199 1195
CCSD(T)=FULL         4574             1237   1279 1232 1211 1209 1202 1196
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 aug-cc-pVQZ

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         1474 1483 1454 1459 1460 1459
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.