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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
cyanide anion CN- HCN Hydrogen cyanide

Bonding changes

Bond type H-C gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1427
G3 1431
G3B3 1434
G3MP2  
G4 1431
CBS-Q 1428

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 cc-pCVTZ
hartree fock HF 1902 1552 1552 1513 1514 1520 1453 1483 1491 1519 1465 1504 1480 1468 1449 1459 1459 1480  
density functional LSDA 1895 1571 1571 1532 1523 1528 1433 1478 1486 1524 1448 1513 1469   1431 1437   1469  
SVWN   1571     1523 1528 1433 1478 1486 1524 1448 1513 1469   1431 1437      
BLYP 1901 1594 1594 1554 1548 1553 1450 1505 1512 1548 1470 1536 1493         1493  
B1B95 1894 1578 1578 1543 1532 1543 1460 1508 1513 1544 1475 1527 1488   1450 1459   1488  
B3LYP 1895 1584 1584 1545 1540 1545 1454 1500 1507 1541 1470 1528 1490 1475 1449 1459 1460 1490  
B3LYPultrafine         1540           1470 1528 1490   1449 1459      
B3PW91 1896 1577 1577 1543 1538 1543 1463 1501 1508 1541 1478 1528 1495         1495  
mPW1PW91 1894 1573 1575 1541 1534 1539 1460 1498 1508 1539 1477 1524 1492   1459 1468   1492  
M06-2X 1890 1562 2930 1530 1523 1527 1449 1483 1489 1524 1459 1512 1473   1445 1448      
PBEPBE 1903 1586 1586 1550 1544 1549 1454 1504 1511 1545 1474 1533 1494   1452 1459   1494  
PBEPBEultrafine         1544           1474 1533 1494   1452 1459      
PBE1PBE 1897 1574 1574 1539 1534 1534 1459 1498 1506 1537 1474 1524 1491   1456 1464      
HSEh1PBE 1897 1588 1575 1540 1535 1540   1498 1506 1538 1473 1525 1504   1456 1464      
TPSSh   1579 1579 1547 1542 1547 1467 1506   1546 1482 1533 1499   1465 1472      
wB97X-D     1574   1533   1457   1504   1472 1457 1491     1464      
B97D3   1592     1553       1521             1473      
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 cc-pCVTZ
Moller Plesset perturbation MP2 1961 1593 1593 1548 1535 1553 1464 1497 1516 1537 1483 1532 1493 1475 1449 1458 1458 1493 1492
MP2=FULL 1961 1593 1593 1548 1535 1555 1465 1498 1518 1540 1484 1533 1500 1478 1450 1467 1461 1500 1492
MP3         1533   1552       1488 1531 1494            
MP3=FULL         1534   1472       1489 1532 1502            
MP4   1596     1536       1519   1486 1535 1495   1450 1460      
MP4=FULL   1596     1537       1521     1536 1503   1451 1469      
B2PLYP         1537         1539     1491     1458      
Configuration interaction CID   1594 1594 1549 1533     1497                      
CISD   1594 1594 1548 1533     1498                      
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 cc-pCVTZ
Quadratic configuration interaction QCISD   1601 1601 1554 1537 1556 1470 1500 1520 1539 1489 1535 1497   1455 1466   1497  
QCISD(T)         1538           1489 1537 1496   1452 1462   1496  
Coupled Cluster CCD   1601 1601 1555 1537 1555 1472 1499 1519 1538 1490 1534 1496   1456 1466      
CCSD         1537         1539 1490 1535 1497 1480 1456 1466 1466    
CCSD=FULL         1538         1542 1491 1536 1505 1483 1457 1475 1470    
CCSD(T)         1538           1489 1537 1496 1478 1452 1462 1462 1496 1495
CCSD(T)=FULL         1539           1490 1538 1504 1481 1454 1471 1466 1504 1496
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 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 1461 1467 1460 1464 1480 1479
density functional B3LYP 1478 1479 1476 1476 1506 1506
Moller Plesset perturbation MP2 1483 1477 1477 1472 1507 1505
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.