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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
Carbon dioxide anion CO2- HCOO formate neutral radical

Bonding changes

Bond type C=O changed by -1
Bond type H-C gained 1
Bond type C-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF 1980 1475 1475 1413 1437 1442 1380 1423 1428 1447   1395 1443 1414 1400 1382 1387 1387 1330
ROHF   1486 1486 1423 1449 1454 1386 1435 1440       1455 1426 1412 1393 1398 1398  
density functional BLYP 1863 1468 1468 1408 1431 1434 1317 1393 1397 1432     1426 1371          
B1B95 1836 1431 1431 1373 1404 1404 1320 1383 1386 1413     1407 1367   1323 1325    
B3LYP 1848 1444 1444 1383   1412 1312 1376 1380 1411   1332 1406 1358 1338 1311 1312 1311  
B3LYPultrafine         1408                       1312    
B3PW91 1845 1436 1436 1380 1403 1407 1319 1375 1380 1408     1404 1375          
mPW1PW91 1849 1433 1433 1376 1403 1408   1382 1386 1413     1407 1369   1325 1328    
M06-2X     1415                                
PBEPBE 1860 1455 1455 1398 1422 1425 1316 1388 1393 1425     1419 1369   1315 1314    
PBE1PBE         1403                            
TPSSh         1419   1334     1425       1377          
wB97X-D     1430   1397   1316   1379     1337 1316 1363     1325    
B97D3   1466     1439   1348   1417   1353 1371   1397     1353    
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1881 1424 1424 1340 1352 1371 1277 1335 1355 1358   1306 1375 1319 1291 1269 1268 1265  
MP2=FULL 1881 1424 1424 1340 1352 1372 1277 1335 1355 1359     1375 1323 1292 1269 1271 1266  
ROMP2 2349 2288 2288 2238 2599 2618 2571 2686 2705 2867     2640 2928   2646      
MP3         1390                            
MP3=FULL         1390   1329                        
MP4   1435     1377       1378         1342          
Configuration interaction CID   1464 1464 1387 1396     1384                      
CISD   1462 1462 1386 1396     1383                      
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1463 1463 1390 1401 1421 1331 1383 1404 1405     1423 1369   1323 1323    
QCISD(T)         1386               1409 1356          
Coupled Cluster CCD   1464 1464 1382 1391 1411 1326 1377 1397 1398     1416 1365   1320 1321    
CCSD         1392               1416 1365          
CCSD(T)         1390               1412 1357 1329 1308 1306 1281  
CCSD(T)=FULL         1390               1413 1361 1334 1308 1313    
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-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 1382 1401 1385 1400 1391 1391     1399
density functional B3LYP 1329 1355 1334 1353 1342 1343     1348
PBEPBE                 1364
Moller Plesset perturbation MP2 1282 1298 1285 1298 1294 1294     1297
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.