return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) 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
pyrrolide anion C4H4N- C4H5N Pyrrole

Bonding changes

Bond type H-N gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2  
G3 1458
G3B3  
G4 1458
CBS-Q 1455

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 1844 1592 1592 1577 1555 1566 1522 1538 1548 1571   1532 1535 1549 1542 1517 1526
density functional LSDA   1555 1555     1526 1470   1499 1529       1508 1491 1467  
BLYP 1787 1573 1573 1558 1541 1549 1485 1514 1522 1552       1529 1512    
B1B95 1796 1581 1581 1570 1540 1573 1508 1556 1536 1559       1538 1522 1498 1505
B3LYP 1797 1578 1578 1563 1544 1553   1520 1529 1557   1508 1512 1535 1520 1494 1501
B3LYPultrafine         1544                   1520   1501
B3PW91 1797 1575 1575 1563 1543 1552 1504 1522 1530 1556       1535 1524    
mPW1PW91 1799 1571 1576 1563 1539 1548 1500 1518 1531 1556       1531 1525 1501  
M06-2X     1567   1529                        
PBEPBE 1788 1565 1565 1552 1534 1543 1486 1510 1519 1546     1502 1524 1510 1483  
PBEPBEultrafine         1534                        
PBE1PBE         1539                        
HSEh1PBE   1573     1540   1319               1520    
TPSSh         1544   1503     1556         1524    
wB97X-D     1584   1548   1508   1535     1518   1508 1529   1513
B97D3   1582     1552   1505   1537   1508       1529   1509
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 1846 1573 1573 1549 1528 1549   1502 1520 1539     1495 1523 1505   1480
MP2=FULL 1846       1529 1550 1490 1503 1521           1509    
MP3         1546   1476                    
MP3=FULL         1547                        
B2PLYP         1539   1493                    
B2PLYP=FULL   1577     1539   1494                    
Configuration interaction CID         1551                        
CISD         1550                        
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   1595       1566 1510   1539                
Coupled Cluster CCD         1547                        
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         1544 1523 1540 1521 1547 1547
density functional B3LYP         1530 1513 1521 1504 1535 1535
Moller Plesset perturbation MP2         1513 1494   1312 1516 1516
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.