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Calculated Proton Affinity

15 11 04 06 09
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
composite G1  
G2MP2  
G2 1268
G3 1270
G3B3 1286
CBS-Q 1261

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 1980 1475 1475 1413 1437 1442 1380 1423 1428 1447 1395 1443 1414 1400 1382 1387 1387
ROHF   1486 1486 1423 1449 1454 1386 1435 1440     1455 1426 1412 1393 1398 1398
density functional LSDA 1836 1444 1444 1382 1408 1412 1302 1375 1379 1413   1408 1356   1304 1304  
BLYP 1862 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 1375 1403 1408 1315 1382 1386 1413   1407 1369   1325 1328  
M06-2X     1379                            
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       1417             1352  
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 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 2598 2618 2571 2686 2705 2867   2640 2928   2645    
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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) 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 1381 1401 1385 1399 1391 1391
density functional B3LYP 1329 1355 1334 1353 1342 1343
Moller Plesset perturbation MP2 1282 1298 1285 1297 1294 1294
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.