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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
pyrrolide anion C4H4N- C4H5N (E)-2-Butenenitrile

Bonding changes

Bond type H-C changed by +1
Bond type C-C changed by +1
Bond type C=C changed by -1
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 1432
CBS-Q 1428

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 1820 1598 1598 1563 1570 1573 1520 1556 1557 1581 1540 1554 1547 1517 1529
density functional LSDA 1652 1456 1456 1425 1411 1412 1351 1389 1388 1409   1385 1373 1340  
SVWN   1456     1411   1351                
BLYP 1746 1568 1568 1539 1530 1532 1462 1508 1507 1532   1502 1494    
B1B95 1722 1538 1538 1512 1492 1519 1448 1484 1483 1501   1477 1462 1431 1444
B3LYP 1741 1559 1559 1528 1522 1523 1460 1502 1501 1525 1481 1496 1489 1452 1467
B3LYPultrafine         1522                   1467
B3PW91 1727 1534 1534 1507 1498 1499 1446 1479 1479 1501   1476 1469    
mPW1PW91 1724 1524 1528 1502 1488 1490 1436 1471 1474 1496   1467 1464 1433  
M06-2X         1489                    
PBEPBE 1719 1525 1525 1500 1488 1490 1428 1467 1467 1489   1463 1454 1419  
PBEPBEultrafine         1488                    
PBE1PBE         1484                    
HSEh1PBE   1524     1488   1254           1458    
TPSSh         1508   1454     1511     1478    
wB97X-D     1543   1506   1452   1487   1472 1452 1478   1461
B97D3   1565     1530       1508           1476
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 1925 1613 1613 1576 1510 1525   1481 1492 1499 1465 1324 1459   1430
MP2=FULL         1510 1525 1454 1480 1491       1460    
MP3         1527                    
MP3=FULL         1527   1480                
B2PLYP         1522               1483    
Configuration interaction CID         1537                    
CISD         1538                    
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   1628                          
Coupled Cluster CCD         1541                    
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 1512 1523 1512 1532 1519 1519
density functional B3LYP 1478 1476 1472 1478 1481 1481
Moller Plesset perturbation MP2 1529 1469 1510 1455 1532 1532
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.