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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
cyanate NCO- HNCO Isocyanic acid

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 1394
G3  
G3B3  
G3MP2  
G4 1397
CBS-Q 1395

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
hartree fock HF 1800 1492 1492 1434 1457 1469 1425 1449 1461 1479 1436 1473 1455 1446 1429 1437
density functional LSDA 1792 1507 1507 1450 1461 1471 1403 1438 1449 1476   1471 1436   1406  
SVWN                     1417          
BLYP 1805 1522 1522 1466 1481 1491 1414 1459 1469 1496   1490 1454      
B1B95 1797 1520 1520 1470 1473 1494 1437 1469 1480 1500   1494 1458   1428  
B3LYP 1798 1515 1515 1459 1475 1486 1419 1456 1467 1492 1434 1485 1454   1421 1429
B3LYPultrafine         1475                     1429
B3PW91 1795 1511 1511 1459 1475 1486 1429 1459 1470 1493   1486 1461      
mPW1PW91 1794 1506 1509 1457 1471 1482 1425 1456 1470 1492   1483 1458      
M06-2X     1455                          
PBEPBE 1802 1515 1515 1462 1478 1489 1420 1459 1470 1494   1488 1457      
PBE1PBE         1472                      
TPSSh         1477   1428     1494     1461      
wB97X-D     1513   1474   1426   1469   1441 1426 1461     1439
B97D3   1522     1489       1482             1446
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
Moller Plesset perturbation MP2 1825 1500 1500 1432 1447 1472   1439 1464 1469 1431 1475 1443   1404  
MP2=FULL   1500 1500 1432 1448 1473 1410 1439 1465     1476 1447   1405  
MP3         1455   1452                  
MP3=FULL         1456   1427                  
MP4         1458                      
B2PLYP                         1449      
Configuration interaction CISD   1507     1458                      
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
Quadratic configuration interaction QCISD   1510 1510 1442 1458 1483 1424 1450       1487        
QCISD(T)         1458                      
Coupled Cluster CCD   1506 1506 1438 1455 1480 1423 1448       1485        
CCSD         1456                      
CCSD(T)         1500                      
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

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 1403 1430 1403 1428 1416 1416
density functional B3LYP 1417 1438 1416 1437 1432 1432
Moller Plesset perturbation MP2 1387 1411 1387 1410 1399 1398
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.