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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
azide anion N3- HN3 hydrogen azide

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 1398
G3 1402
G3B3  
G3MP2  
G4 1399
CBS-Q 1399

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 cc-pCVTZ
hartree fock HF 1875 1540 1540 1476 1488 1499 1454 1484 1495 1506 1471 1508 1489 1457 1465 1488
density functional SVWN                     1400          
BLYP 1773 1515 1515 1453 1466 1475 1404 1451 1461 1478   1484 1450      
B3LYP 1781 1514 1514 1453 1467 1477 1414 1455 1465 1480 1432 1485 1456 1417 1424 1455
B3LYPultrafine                             1424  
B3PW91 1777 1505 1505 1451 1465 1475 1422 1455 1465 1480   1483 1459      
mPW1PW91 1780 1506 1506 1451 1466 1476 1422 1456 1467 1481   1484 1461      
M06-2X     1460   1460                      
PBEPBE 1768 1503 1503 1446 1461 1470 1407 1448 1459 1474   1479 1450      
HSEh1PBE         1463                      
TPSSh         1466   1421     1481     1460      
wB97X-D     1512   1469   1425   1470   1444 1425 1465   1439  
B97D3   1512     1473       1473           1433  
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 cc-pCVTZ
Moller Plesset perturbation MP2 1724 1459 1459 1392 1418 1444   1415 1442 1437 1411 1455 1424 1376   1424
MP2=FULL 1724 1459 1459 1392 1419 1445 1383 1415 1443 1439   1455 1429     1424
MP3         1474                      
MP3=FULL         1474   1448                  
MP4   1463     1430       1452              
B2PLYP                         1445      
Configuration interaction CID   1536 1536 1466 1473     1470                
CISD   1536 1536 1467 1472     1469                
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 cc-pCVTZ
Quadratic configuration interaction QCISD   1538 1538 1467 1470 1495 1438 1466 1493 1485            
QCISD(T)         1460                      
Coupled Cluster CCD   1536 1536 1463 1470 1496 1439 1467 1494 1486            
CCSD         1472                      
CCSD(T)         1461               1463     1462
CCSD(T)=FULL         1461               1467     1462
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 cc-pCVTZ

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 1456 1469 1452 1466 1458 1458
density functional B3LYP 1423 1443 1419 1439 1425 1426
Moller Plesset perturbation MP2 1355 1393 1352 1388 1355 1355
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.