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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
cyanide anion CN- HNC hydrogen isocyanide

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  
G3B3  
G3MP2  
G4 1371

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF 1823 1516 1516 1479 1465 1476 1415 1436 1447 1478 1423 1460 1438 1428 1408 1418 1419 1438
density functional LSDA 1786 1506 1506 1466 1454 1464 1377 1414 1425 1466   1450 1410   1374     1410
SVWN   1506     1454   1377       1390              
BLYP 1797 1525 1525 1487 1476 1486 1391 1438   1488   1471 1431         1431
B1B95 1793 1518 1518 1483 1467 1482 1406 1439 1455 1488   1467 1432     1447   1432
B3LYP 1795 1521 1521 1484 1472 1483 1399 1436   1485 1412 1467 1433 1418 1395 1402 1403 1433
B3LYPultrafine                               1402    
B3PW91 1793 1517 1517 1483 1471 1482 1408 1438   1484   1468 1437         1437
mPW1PW91 1793 1514 1516 1480 1469 1479 1406 1436   1484   1465 1436         1436
M06-2X     2868   1460         1472     1420     1396    
PBEPBE 1794 1518 1518 1482 1472 1482 1395 1436   1484   1468 1432   1392 1399   1432
PBEPBEultrafine         1472                          
PBE1PBE         1468                          
HSEh1PBE   1528     1469   1417           1447          
TPSSh         1473   1409     1485     1439          
wB97X-D     1519   1471   1406   1448   1418 1406 1437     1410    
B97D3   1530     1484       1461             1415    
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 1801 1501 1501 1452 1447 1470 1388 1414 1438 1461 1404 1453 1418   1375 1384   1418
MP2=FULL   1501 1501 1452 1448 1471 1389 1415 1439 1463   1454 1424   1376 1391   1424
MP3         1464                          
MP3=FULL         1464   1414                      
MP4   1527                     1430          
B2PLYP         1463         1475     1427     1395    
Configuration interaction CID     1522 1477 1465     1434                    
CISD     1525 1479 1466     1435                    
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   1528 1528 1480 1466 1489 1411 1434 1458 1478   1472 1438     1407   1438
Coupled Cluster CCD   1522 1522 1475 1465 1487   1433       1470            
CCSD         1466         1477     1437     1406    
CCSD=FULL         1466         1480     1443     1414    
CCSD(T)         1465               1435         1435
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z

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 1443 1430 1436 1420 1458 1457
density functional B3LYP 1442 1431 1433 1420 1457 1457
Moller Plesset perturbation MP2 1408 1405 1395 1393 1422 1420
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.