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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
imidizolyl anion C3H3N2- C3H4N2 1H-Pyrazole

Bonding changes

Bond type H-C changed by +1
Bond type C-N changed by -1
Bond type C=N changed by -1
Bond type C-C gained 1
Bond type C=C gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G3  
G3B3  
G4 1375
CBS-Q 1371

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
hartree fock HF 1762 1489 1489 1475 1455 1466 1425 1444 1453 1472 1436 1457 1447 1423 1431
density functional LSDA 1723 1469 1469 1453 1438 1445 1390 1413 1421 1450   1434 1413 1389  
BLYP 1725 1494 1494 1477 1462 1470 1406 1438 1446 1474   1458 1435    
B1B95 1727 1495 1495 1485 1455 1486 1427 1448 1456 1478   1462 1439 1415  
B3LYP 1729 1492 1492 1476 1460 1469 1413 1439 1447 1473 1425 1458 1438 1412 1418
B3LYPultrafine         1460               1438   1418
B3PW91 1728 1488 1488 1476 1459 1468 1422 1441 1449 1473   1458 1443    
mPW1PW91 1729 1483 1487 1475 1455 1464 1417 1437 1449 1473   1454 1444 1420  
M06-2X         1439                    
PBEPBE 1725 1485 1485 1471 1457 1465 1409 1435 1444 1469   1454 1435 1408  
PBEPBEultrafine         1457                    
PBE1PBE         1456                    
HSEh1PBE   1485         1264           1440    
TPSSh         1462   1422     1476     1446    
wB97X-D     1494   1461   1422   1451   1434 1422 1445   1428
B97D3   1502     1473       1462           1432
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
Moller Plesset perturbation MP2 1776 1488 1488 1462 1441 1461   1421 1439 1453 1417 1445 1423    
MP2=FULL         1441 1462 1404 1422 1440            
MP3         1455                    
MP3=FULL         1455   1425                
B2PLYP                         1432    
Configuration interaction CID         1455                    
CISD         1455                    
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
Quadratic configuration interaction QCISD   1507     1455 1475 1421   1455            
Coupled Cluster CCD         1455                    
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

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 1446 1423 1446 1425 1453 1453
density functional B3LYP 1442 1424 1440 1422 1450 1450
Moller Plesset perturbation MP2 1429 1404 1425 1401 1435 1434
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.