return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity

Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
acetate anion CH3COO- CH3OCHO methyl formate

Bonding changes

Bond type H-C changed by +1
Bond type C-O changed by +1
Bond type C-C lost 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2  
G3  
G3B3  
G3MP2  
G4 1343
CBS-Q 1337

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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF 1931 1486 1486 1405 1441 1446 1399 1430 1435 1455 1412 1444 1426 1397 1408 1426
density functional LSDA 1877 1463 1463 1385 1419 1421 1341 1381 1385 1425   1411 1371 1338   1371
SVWN   1461     1419   1341       1350          
BLYP 1880 1500 1500 1425 1452 1455 1367 1416 1420 1458   1443        
B3LYP 1884 1491 1491 1415 1446 1449 1373 1417 1420 1454 1386   1405 1351 1377 1405
B3LYPultrafine         1446                   1377  
B3PW91 1876 1477 1477 1408 1440 1442 1378 1414 1418 1448   1436 1406     1406
mPW1PW91 1878 1472 1477 1406 1435 1438 1373 1411 1419 1448   1431 1403     1403
M06-2X     1434   1434                      
PBEPBE 1875 1482 1482 1411 1440 1443 1363 1409 1413 1448   1416 1397     1397
PBE1PBE         1436                      
HSEh1PBE   1602     1564   1500           1529      
TPSSh         1454   1390     1463     1420      
wB97X-D     1478   1441   1380   1420   1391 1380 1409   1387  
B97D3   1493     1455       1430           1388  
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 1952 1497 1497 1405 1426 1444   1408 1425 1437 1393 1438 1401 1357   1401
MP2=FULL   1497     1426 1445 1372 1407 1425 1436   1439 1403      
MP3         1436                      
MP3=FULL         1436   1392                  
MP4         1442                      
B2PLYP         1439               1403      
Configuration interaction CID         1414                      
CISD         1415                      
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   1495     1440 1466 1397 1423 1441 1451            
Coupled Cluster CCD         1439                      
CCSD         1440                      
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

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 1383 1418 1380 1411 1384 1384
density functional B3LYP 1385 1414 1377 1402 1386 1386
Moller Plesset perturbation MP2 1372 1391 1366 1384 1373 1373
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.