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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Carbon dioxide anion CO2- HOCO Hydrocarboxyl radical

Bonding changes

Bond type C=O lost 2
Bond type C-O gained 2
Bond type H-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1335
G3 1337
G3B3 1341
G4 1338
CBS-Q 1332

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 1909 1460 1460 1394 1429 1446 1388 1415 1435 1453   1401 1410 1447 1423 1411 1391 1397 1398
ROHF   1461 1461 1393 1430 1447 1370 1416 1435         1448 1422 1410 1389 1395 1397
density functional BLYP 1868 1477 1477 1408 1438 1452 1344 1408 1425 1455       1449 1401        
B1B95 1856 1460 1460 1397 1431 1431 1363 1408 1426 1451       1444 1409   1365 1369  
B3LYP 1866 1468 1468 1401   1448 1355 1407 1425 1452   1377 1386 1446 1405 1387 1358 1361 1361
B3LYPultrafine         1434                         1361  
B3PW91 1860 1461 1461 1398 1432 1446 1365 1407 1426 1452       1445 1410        
mPW1PW91 1860 1460 1460 1397 1431 1446 1366 1408 1427 1452       1445 1411   1368 1373  
M06-2X     1452                                
PBEPBE 1860 1465 1465 1400 1433 1447 1346 1405 1423 1451     1383 1444 1403   1348 1350  
PBE1PBE         1429                            
TPSSh         1435   1365     1454         1412        
wB97X-D     1462   1432   1367   1427     1387   1367 1412     1376  
B97D3   1473     1445   1371   1437   1376       1419     1377  
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   1476 1476 1395 1418 1447 1360 1403 1440 1441   1389 1388 1453 1408 1384 1357 1360 1360
MP2=FULL   1476 1476 1395 1418 1447 1361 1403 1440 1441       1454 1410 1385 1357 1363 1360
ROMP2 2363 2343 2343 2296 2669 2698 2659 2757 2794 2953       2723 3020   2738    
MP3         1429   1471                        
MP3=FULL         1429   1383                        
MP4   1479     1426       1448           1415        
B2PLYP                             1405        
Configuration interaction CID   1484 1484 1406 1428     1416                      
CISD   1483 1483 1406 1428     1416                      
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   1490 1490 1411 1431 1460 1374 1417 1453 1453       1466 1422   1372 1377  
QCISD(T)         1429                 1465 1419        
Coupled Cluster CCD   1491 1491 1410 1431 1460 1381 1418 1454 1454       1467 1423   1378 1382  
CCSD         1431                 1466 1422        
CCSD(T)         1429                 1465 1419 1395 1367 1370 1348
CCSD(T)=FULL         1429                 1466 1421 1396 1367 1373  
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         1360 1391 1366 1394 1375 1375
density functional B3LYP         1357 1387 1360 1387 1373 1373
Moller Plesset perturbation MP2         1346 1369 1349 1371 1362 1362
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.