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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
acetonitrile anion CH3CN- CH2CHNH vinylazine

Bonding changes

Bond type C-C lost 1
Bond type C#N lost 1
Bond type C=C gained 1
Bond type C-N gained 1
Bond type H-N gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 1470
G3B3 1482
G4 1478

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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 1883 1566 1566 1553 1541 1557 1551 1516 1528 1557   1506 1540 1518 1469 1452 1409
ROHF   1522 1522 1510 1513 1525 1490 1485 1497     1474 1509 1489 1418 1402  
density functional LSDA         1628                        
BLYP 1787 1520 1520 1498 1501 1510 1380 1443 1453 1509   1424 1481 1439      
B1B95 1790 1514 1514 1498 1499 1499 1503 1457 1468 1509   1442 1488 1457 1439 1428  
B3LYP 1796 1523 1523 1504 1505 1515 1509 1456 1467 1515   1440 1491 1454 1449 1437  
B3LYPultrafine   1523     1505 1515 1509 1456       1440 1491 1455 1449 1437  
B3PW91 1801 1521 1521 1504 1506 1516 1520 1464 1475 1517   1451 1496 1464      
mPW1PW91 1805 1523 1523 1507 1508 1518 1523 1467 1479 1519   1454 1498 1468 1458 1445  
M06-2X 1785 1500 1604 1485 1484 1493 1490 1444 1455 1492   1429 1475 1442 1436 1427  
PBEPBE 1795 1515 1515 1495 1498 1507 1381 1445 1456 1508   1429 1482 1444 1432 1421  
PBEPBEultrafine   1515     1498 1507 1381 1445       1430 1482 1444 1432 1421  
PBE1PBE 1807 1520 1520 1503 1505 1505 1514 1463 1474 1516   1449 1494 1463 1450 1438  
HSEh1PBE 1807 1522 1522 1504 1506 1515 1513 1463 1474 1516   1449 1495 1463 1449 1437  
TPSSh   1521 1521 1505 1613 1516 1528 1467       1453 1600 1466 1461 1449  
wB97X-D     1626   1611   1537   1581     1452 1537 1468   1441  
B97D3   1629     1616   1528   1580   1420 1455   1470   1460  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1952 1423 1423 1461 1574 1483 1441 1415 1441 1470   1412 1461 1534 1366 1362  
MP2=FULL 1777 1426 1426 1461 1462 1484 1440 1418 1441 1470   1412 1462 1426 1366 1364  
ROMP2                                  
MP3         1492   1496         1451 1492 1458      
MP3=FULL         1603   1495         1587   1581      
MP4   1614     1477       1457     1428 1477 1437 1397 1389  
MP4=FULL   1614     1478       1457       1477 1442 1397 1390  
B2PLYP 1795 1510 1510 1488 1491 1504 1491 1445 1460 1500   1432 1481 1445 1427 1418  
B2PLYP=FULL 1795 1614 1510 1488 1597 1505 1491 1445 1460 1500   1432 1481 1446 1427 1418  
Configuration interaction CID   1534 1534 1513 1507     1471                  
CISD   1537 1537 1516 1509     1473                  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1502 1503 1509 1504 1524 1509 1461 1483 1512   1458 1500 1467 1438    
QCISD(T)         1498             1450 1494 1457 1429 1424  
QCISD(T)=FULL             1498           1614 1583 1429 1424  
Coupled Cluster CCD   1477 1477 1501 1495 1516 1495 1456 1478 1503   1452 1495 1461 1420    
CCSD         1504             1459 1501 1468 1438 1391  
CCSD=FULL         1505             1460 1502 1474 1437    
CCSD(T)         1498             1450 1495 1457 1429 1421  
CCSD(T)=FULL         1499             1451 1495   1429 1424  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-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 cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1518 1513 1509 1500 1530 1529     1507
density functional B3LYP 1469 1473 1449 1448 1480 1479     1547
PBEPBE                 1534
Moller Plesset perturbation MP2 1426 1426 1403 1402 1430 1428     1406
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.