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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Nitrogen dioxide anion NO2- HNO2 Nitrous acid

Bonding changes

Bond type N=O changed by -1
Bond type H-O gained 1
Bond type N-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2  
G3  
G3B3  
G3MP2  
G4 1384
CBS-Q 1377

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 1935 1516 1516 1423 1466 1482 1425 1461 1479 1491 1445 1493 1470 1455 1430 1439
density functional LSDA 1904 1520 1520 1422 1455 1467 1370 1432 1449 1473   1480 1433   1374  
SVWN   1520     1455   1370       1398          
BLYP 1927 1554 1554 1461 1490 1503 1397 1471 1487 1509   1515 1468      
B1B95 1901 1526 1526 1438 1457 1487 1405 1460 1476 1494   1498 1446   1392  
B3LYP 1911 1535 1535 1443 1477 1490 1399 1460 1477 1497 1427 1502 1461   1403 1411
B3LYPultrafine         1477                     1411
B3PW91 1906 1527 1527 1439 1474 1488 1408 1459 1476 1496   1499 1464      
mPW1PW91 1904 1520 1524 1437 1470 1483 1405 1456 1476 1495   1494 1461      
M06-2X     1465   1465                      
PBEPBE 1922 1542 1542 1453 1483 1496 1399 1466 1483 1503   1507 1466      
PBE1PBE         1471                      
HSEh1PBE   1524     1471   1403           1461      
TPSSh         1480   1411     1501     1469      
wB97X-D     1524   1472   1407   1475   1434 1407 1465     1422
B97D3   1548     1495       1496             1429
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 1982 1542 1542 1441 1459 1487   1455 1491   1438 1508 1462   1400  
MP2=FULL   1542       1487   1457 1491     1509        
MP3         1474                      
MP3=FULL         1474   1428                  
MP4   1543     1468               1472      
B2PLYP         1468               1460      
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   1557 1557 1454 1475 1503 1420 1472 1507     1525 1479      
QCISD(T)         1478                      
Coupled Cluster CCD   1564 1564 1457 1477 1505 1427 1474       1526 1481      
CCSD         1476                      
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 1392 1436 1393 1436 1409 1408
density functional B3LYP 1400 1439 1398 1436 1416 1416
Moller Plesset perturbation MP2 1399 1423 1398 1419 1416 1415
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.