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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
pyrrolide anion C4H4N- C4H5N Cyclopropanecarbonitrile

Bonding changes

Bond type H-C changed by +1
Bond type C-C changed by +3
Bond type C=C lost 2
Bond type C-N lost 2
Bond type C#N gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G3  
G3B3  
G4 1389
CBS-Q 1384

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1815 1533 1533 1498 1526 1529 1474 1508 1509 1535   1491 1490 1506 1498 1469 1480
density functional LSDA 1649 1418 1418 1386 1391 1391 1330 1366 1365 1389       1363 1351 1321  
BLYP 1711 1497 1497 1467 1474 1476 1405 1448 1448 1476       1445 1435    
B1B95 1713 1493 1493 1467 1467 1493 1422 1454 1454 1475       1448 1435 1406  
B3LYP 1717 1496 1496 1464 1475 1476 1413 1451 1451 1477   1429 1428 1448 1438 1405 1417
B3LYPultrafine         1475                   1438   1417
B3PW91 1713 1485 1485 1457 1466 1467 1414 1444 1444 1468       1442 1434    
mPW1PW91 1713 1478 1482 1455 1460 1462 1407 1439 1443 1467       1436 1433 1405  
M06-2X     1483   1466                        
PBEPBE 1699 1474 1474 1448 1454 1455 1393 1429 1429 1455     1407 1427 1416 1385  
PBEPBEultrafine         1454                        
PBE1PBE         1459                        
HSEh1PBE   1479     1461   1226               1428    
TPSSh         1476   1422     1479         1443    
wB97X-D     1497   1476   1422   1454     1438   1422 1445   1428
B97D3   1500     1483   1422   1459   1426       1448   1427
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1887 1547 1547 1511 1479 1495   1450 1462 1472   1265 1418 1459 1429    
MP2=FULL         1480 1496 1424 1450 1462                
MP3         1491                        
MP3=FULL         1492   1445                    
B2PLYP         1480                   1438    
Configuration interaction CID         1504                        
CISD         1505                        
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   1556       1521 1456   1494                
Coupled Cluster CCD         1504                        
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 aug-cc-pVDZ aug-cc-pVTZ

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         1456 1487 1452 1487 1454 1454
density functional B3LYP         1424 1438 1412 1430 1420 1420
Moller Plesset perturbation MP2         1473 1447 1291 1257 1470 1470
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.