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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
pyrrolide anion C4H4N- C4H5N (Z)-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 1819 1597 1597 1562 1569 1572 1518 1555 1556 1580 1539 1553 1546 1516 1528
density functional LSDA 1653 1460 1460 1427 1413 1414 1353 1391 1391 1412   1388 1376 1343  
SVWN   1460     1413   1353                
BLYP 1746 1568 1568 1538 1530 1531 1461 1507 1507 1532   1502 1493    
B1B95 1721 1540 1540 1512 1493 1519 1448 1484 1484 1501   1477 1463 1432 1444
B3LYP 1741 1560 1560 1528 1521 1523 1460 1501 1501 1525 1481 1496 1488 1451 1467
B3LYPultrafine         1521                   1467
B3PW91 1726 1535 1535 1507 1498 1499 1446 1479 1479 1501   1476 1469    
mPW1PW91 1723 1525 1529 1502 1489 1490 1436 1471 1475 1497   1467 1465 1434  
M06-2X         1490                    
PBEPBE 1719 1526 1526 1500 1489 1490 1428 1468 1467 1490   1464 1454 1419  
PBEPBEultrafine         1489                    
PBE1PBE         1485                    
HSEh1PBE   1526     1488   1254           1459    
TPSSh         1508   1454     1511     1478    
wB97X-D     1545   1507   1454   1489   1474 1454 1480   1463
B97D3   1567     1531       1510           1478
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 1924 1614 1614 1575 1511 1526   1482 1493 1501 1466 1494 1461   1433
MP2=FULL         1510 1526 1455 1481 1492       1462    
MP3         1527                    
MP3=FULL         1526   1480                
B2PLYP         1522               1484    
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         1540                    
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 1510 1520 1512 1531 1518 1518
density functional B3LYP 1476 1475 1471 1478 1481 1481
Moller Plesset perturbation MP2 1526 1468 1510 1456 1533 1533
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.