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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
fulminate CNO- HCNO fulminic acid

Bonding changes

Bond type C=N lost 1
Bond type C#N gained 1
Bond type H-C gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1378
G3 1392
G3B3 1399
G3MP2 1356
G4 1395
CBS-Q 1382

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 1736 1428 1428 1404 1434 1440 1390 1411 1420 1442 1397 1427 1416 1405 1389 1401
density functional LSDA 1839 1520 1520 1480 1487 1493 1415 1454 1460 1488   1478 1450   1414  
SVWN                     1430          
BLYP 1833 1528 1528 1490 1497 1503 1418 1464 1472 1499   1487 1458      
B1B95 1793 1489 1489 1457 1471 1471 1410 1442 1450 1474   1462 1440   1407 1419
B3LYP 1810 1507 1507 1475 1485 1491 1417 1454 1463 1489 1434 1477 1452   1415 1427
B3LYPultrafine         1485                     1425
B3PW91 1813 1506 1506 1475 1487 1491 1429 1459 1467 1491   1479 1459      
mPW1PW91 1807 1502 1502 1472 1484 1490 1427 1457 1465 1489   1477 1457      
M06-2X     1456                          
PBEPBE 1839 1523 1523 1488 1498 1503 1427 1467 1475 1501   1489 1463      
PBE1PBE         1483                      
TPSSh         1488   1429     1496     1460      
wB97X-D         1479   1416   1456   1433 1416 1450      
B97D3   1521     1504       1483             1447
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 1874 1513 1513 1470 1475 1494 1421 1453 1472 1485 1445 1481 1453   1411  
MP2=FULL 1874 1515 1515 1470 1477 1496 1423 1454 1474 1490   1482 1461   1413  
MP3         1456   1478                  
MP3=FULL         1456   1412                  
MP4   1523     1480       1479              
B2PLYP                         1451      
Configuration interaction CID   1487 1487 1449 1455     1433                
CISD   1488 1488 1450 1457     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
Quadratic configuration interaction QCISD   1503 1503 1460 1465 1483 1415 1441       1469        
QCISD(T)         1469                      
Coupled Cluster CCD   1499 1499 1458 1460 1479 1413 1437       1465        
CCSD(T)         1513             1476 1447   1405 1418
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 1358 1387 1360 1386 1376 1376
density functional B3LYP 1406 1424 1408 1425 1436 1437
Moller Plesset perturbation MP2 1402 1417 1401 1417 1425 1424
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.