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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
cylopentadienyl anion C5H5- C5H6 Cyclopropylacetylene

Bonding changes

Bond type H-C changed by +1
Bond type C-C changed by +1
Bond type C=C lost 2
Bond type C#C gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2  
G3  
G3B3  
G3MP2  
G4 1287
CBS-Q 1284

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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF 1701 1400 1400 1383 1412 1415 1358 1389 1392 1424   1374 1374 1383 1383 1351 1358 1383
density functional BLYP 1596 1378 1378 1366 1376 1377 1309 1347 1348 1380       1339 1337     1337
B1B95 1595 1366 1366 1358 1365 1370 1318 1346 1347 1374       1337 1332 1303 1315 1332
B3LYP 1603 1374 1374 1362 1374 1375 1314 1347 1348 1380   1328 1328 1340 1338 1304 1317 1338
B3LYPultrafine         1374                       1317  
B3PW91 1596 1361 1361 1352 1365 1366 1314 1339 1341 1370       1333 1332     1332
mPW1PW91 1597 1354 1358 1349 1358 1359 1307 1333 1339 1368       1327 1330     1330
M06-2X     1364   1366                          
PBEPBE 1581 1353 1353 1345 1354 1355 1296 1327 1328 1358     1308 1321 1318     1318
PBE1PBE         1357                          
HSEh1PBE   1355     1359   1306               1325      
TPSSh         1375   1322     1380         1341      
wB97X-D     1371   1373   1321   1349     1333   1321 1341   1325  
B97D3   1377     1381   1323   1355   1326       1347   1326  
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 1747 1409 1409 1389 1370 1383   1334 1346 1367   1125 1308 1336 1320   1292 1320
MP2=FULL         1371 1384     1346           1323      
MP3         1386                          
MP3=FULL         1387   1338                      
B2PLYP         1375                   1334      
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   1429 1429 1408 1399 1411   1368           1369        
Coupled Cluster CCD   1428 1428 1407 1397 1410 1346 1366           1367        
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

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         1322 1351 1344 1374 1343 1344
density functional B3LYP         1312 1325 1315 1332 1328 1328
Moller Plesset perturbation MP2         1338 1322 1339 1317 1353 1353
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.