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Calculated Proton Affinity

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Name Species   Species Name
imidizolyl anion C3H3N2- C3H4N2 1H-Imidazole

Bonding changes

Bond type H-C changed by +1
Bond type C-N changed by +1
Bond type C=N changed by -1
Bond type N-N lost 1
Bond type C=C gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1417
G3 1420
G3B3 1422
G4 1421
CBS-Q 1418

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
hartree fock HF 1791 1550 1550 1525 1510 1521 1481 1498 1508 1528 1491 1511 1503 1478 1487
density functional LSDA 1741 1516 1516 1491 1477 1485 1430 1454 1462 1490 1441 1474 1453 1429 1435
SVWN   1516     1477 1485 1430 1454 1462 1490   1474 1453 1429 1435
BLYP 1740 1536 1536 1512 1501 1509 1446 1478 1486 1514 1462 1496 1475    
B1B95 1742 1533 1533 1513 1498 1498 1460 1482 1490 1512 1472 1496 1484 1459 1467
B3LYP 1747 1539 1539 1515 1502 1511 1456 1482 1491 1516 1469 1499 1482 1455 1462
B3LYPultrafine         1502           1469 1499 1482 1455 1462
B3PW91 1746 1535 1535 1514 1501 1510 1464 1483 1492 1515 1475 1499 1486    
mPW1PW91 1747 1535 1535 1515 1501 1510 1464 1484 1493 1516 1476 1499 1487 1462 1470
M06-2X 1750 1525 -1824 1504 1486 1494 1450 1469 1477 1501 1459 1485 1468 1450 1453
PBEPBE 1739 1528 1528 1506 1494 1503 1447 1474 1483 1508 1461 1491 1474 1446 1453
PBEPBEultrafine         1494           1462 1491 1474 1446 1453
PBE1PBE 1748 1532 1532 1511 1497 1497 1459 1481 1490 1512 1471 1496 1483 1458 1465
HSEh1PBE 1748 1533 1533 1511 1497 1507 1306 1480 1489 1512 1471 1496 1483 1458 1465
TPSSh   1533 1533 1514 1502 1511 1463 1485   1516 1475 1500 1487 1462 1469
wB97X-D     1543   1505   1466   1496   1478 1470 1490   1473
B97D3   1544     1512       1501           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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1795 1532 1532 1498 1482 1503 1446 1463 1481 1495 1460 1485 1465 1432 1440
MP2=FULL 1795 1532 1532 1498 1483 1504 1447 1463 1482 1498 1460 1486 1470 1433 1446
MP3         1500   1471       1484 1505 1489    
MP3=FULL         1501   1472       1485 1506 1494    
MP4   1544     1491       1491   1469 1496 1474 1442  
MP4=FULL   1544     1492       1492     1497 1479 1443  
B2PLYP 1765 1537 1537 1509 1495 1508 1452 1476 1487 1509 1465 1494 1476 1447 1454
B2PLYP=FULL 1765 1537 1537 1509 1495 1508 1452 1476 1488 1510 1466 1494 1477 1447 1456
Configuration interaction CID   1553 1553 1522 1504     1490              
CISD   1553 1553 1522 1504     1490              
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
Quadratic configuration interaction QCISD   1554 1554 1521 1501 1521 1468 1484 1501 1515 1482 1505 1488 1456  
QCISD(T)         1496           1476   1481 1448  
Coupled Cluster CCD   1553 1553 1520 1501 1521 1470 1484 1502 1515 1483 1506 1488 1458  
CCSD         1501           1482 1506 1488 1457  
CCSD=FULL         1502             1507 1493 1458  
CCSD(T)         1497           1476 1501   1449  
CCSD(T)=FULL         1497           1477 1502 1486 1450  
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

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 1494 1481 1493 1480 1499 1499
density functional B3LYP 1481 1471 1477 1466 1488 1488
Moller Plesset perturbation MP2 1463 1449 1458 1443 1468 1468
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.