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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Chlorine dioxide anion OClO- HOClO Chlorous acid

Bonding changes

Bond type O-Cl changed by -1
Bond type H-O gained 1
Bond type O=Cl gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1360
G3 1362
G3B3 1371
CBS-Q 1357

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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1767 1430 1458 1361 1431 1447 1396 1421 1440 1459   1411 1423 1451 1437 1422 1397 1407 1408
density functional LSDA   1514 1514   1449 1461 1375 1422 1440 1463       1475 1423   1377 1376  
BLYP 1979 1558 1548 1459 1481 1493 1396 1453 1470 1496       1504 1453        
B1B95 1925   1514 1423 1460 1460 1400 1442 1460 1478       1483 1446   1401 1405  
B3LYP 1916 1527 1526 1432 1466 1479 1395 1443 1461 1483   1419 1424 1489 1446 1424 1395 1399 1399
B3LYPultrafine         1466                            
B3PW91 1919 1524 1520 1432 1464 1477 1404 1444 1462 1482       1487 1449        
mPW1PW91 1901 1516 1516 1425 1461 1475 1402 1442 1461 1479       1484 1448   1403 1407  
M06-2X     1496                                
PBEPBE 1983 1552 1537 1455 1474 1487 1399 1450 1468 1489     1428 1498 1452   1398 1401  
PBE1PBE         1459                            
TPSSh         1468   1405     1485         1451        
wB97X-D     1516   1462   1402   1461     1423   1402 1448     1408  
B97D3   1558     1487   1417   1482   1416       1467     1420  
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2   1524 1542 1427 1462 1490 1408 1457 1494 1476   1443 1430 1513 1455   1401 1397  
MP2=FULL 1884 1524 1542 1427 1462 1491 1408 1457 1495 1476       1513 1457   1402 1401 1394
MP3         1455                            
MP3=FULL         1455   1414                        
MP4         1470       1506           1465        
B2PLYP                             1449        
Configuration interaction CID   1500 1510 1405 1450     1443                      
CISD   1499 1511 1402 1450     1443                      
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD     1535   1460 1488 1409 1452 1489 1477       1507 1457   1401 1404  
QCISD(T)         1465                 1518 1462        
Coupled Cluster CCD   1516 1526 1417 1458 1486 1412 1451 1487 1477       1504 1457   1406 1408  
CCSD         1458                 1505 1457        
CCSD(T)         1465                 1518 1462   1405    
CCSD(T)=FULL         1465                 1518 1464   1406    
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         1331 1398 1336 1399 1337 1344
density functional B3LYP         1386 1427 1385 1423 1400 1405
Moller Plesset perturbation MP2           1423 1386 1418    
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.