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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
silicon monochloride anion SiCl- HSiCl Chlorosilylene

Bonding changes

Bond type H-Si gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
semi-empirical PM3  
composite G2 1484
G3 1474
G3B3 1476
G4 1548
CBS-Q 1479

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF 1951 1348 1440 1346 1435 1439 1423 1424 1431 1455   1438 1444 1452 1447 1421 1438 1442 1438
density functional BLYP 2051 1459 1516 1454 1507 1509 1476 1486 1490 1520     1518 1514          
B1B95 2010   1502 1431 1497 1497 1476 1482 1486 1512     1506 1508   1475 1488    
B3LYP 2029 1443 1509 1439 1501 1504 1477 1483 1488 1516   1498 1511 1510 1501 1475 1488 1492  
B3LYPultrafine         1501                            
B3PW91 2013 1424 1491 1424 1486 1489 1468 1472 1476 1502     1495 1497          
mPW1PW91 2005 1417 1486 1417 1481 1484 1464 1468 1472 1497     1491 1493          
M06-2X     1501   1495           1489                
PBEPBE 2030 1432 1490 1429 1483 1485 1458 1466 1470 1496     1494 1491          
PBE1PBE         1476                            
HSEh1PBE   1414     1477   1458             1488          
TPSSh         1491   1474     1507       1503          
wB97X-D     1504   1499   1481   1490     1499 1579 1510     1494    
B97D3   1457     1512   1490   1500   1503 1510   1519     1499    
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2021 1408 1489 1402 1479 1501 1478 1466 1496 1497   1498 1500 1501 1493 1459 1479 1485  
MP2=FULL 2024 1408 1490 1403 1480 1503 1479 1467 1497 1501     1502 1508 1499     1494  
B2PLYP         1496                 1508          
Configuration interaction CID   1418 1491 1413 1482     1469                      
CISD   1420 1491 1414 1482     1469                      
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1430 1503 1423 1493 1515 1492 1480 1512 1507     1512 1510          
QCISD(T)         1496               1516 1511   1472 1488    
Coupled Cluster CCD   1426 1503 1420 1493 1515 1492 1480 1511 1508     1513 1512   1472 1491    
CCSD         1493                            
CCSD(T)                         1516 1511   1472 1488    
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 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 1335 1429 1340 1430 1361 1365     1454
density functional B3LYP 1423 1490 1430 1495 1450 1458     1512
PBEPBE                 1493
Moller Plesset perturbation MP2 1393 1463 1396 1464 1425 1427     1503
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.