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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
silicon monohydride anion SiH- SiH2 silicon dihydride

Bonding changes

Bond type H-Si changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1398
G3 1393
G3B3 1395
G3MP2  
G4 1399
CBS-Q 1401

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 aug-cc-pVQZ
hartree fock HF 2101 1434 1468 1424 1457 1462 1439 1448 1455 1467 1454 1464 1462 1451 1432 1440 1443
ROHF   1434 1468 1424 1457 1462 1434 1448 1455   1454 1464 1462 1451 1432 1440 1443
density functional LSDA 2046 1424 1424 1395 1412 1415 1380 1394 1399 1416 1399 1418 1408   1373 1379  
SVWN   1407     1412 1415 1380 1394 1399 1416 1399 1418 1408   1373 1379  
BLYP 2076 1442 1461 1430 1448 1452 1411 1429 1435 1453 1436 1454 1445        
B1B95 2064 1277 1455 1427 1446 1452 1420 1433 1439 1452 1439 1450 1446   1411 1420  
B3LYP 2073 1439 1460 1428 1449 1453 1418 1433 1438 1454 1439 1454 1447 1433 1410 1418 1421
B3LYPultrafine         1449             1454 1447   1410 1418  
B3PW91 2072 1435 1456 1427 1447 1451 1424 1435 1440 1453 1440 1452 1447        
mPW1PW91 2072 1434 1455 1426 1447 1450 1424 1435 1440 1452 1440 1452 1447   1416 1424  
M06-2X 2075 1441 1451 1429 1451 1455 1424 1437 1442 1454 1441 1454 1449   1413 1423  
PBEPBE 2071 1431 1449 1421 1438 1442 1409 1423 1428 1443 1429 1444 1437   1401 1407  
PBEPBEultrafine         1438             1444 1437   1401 1407  
PBE1PBE 2070 1450 1450 1420 1441 1441 1418 1429 1434 1446 1434 1446 1441   1410 1417  
HSEh1PBE 2070 1429 1450 1421 1441 1445   1428 1433 1447 1434 1446 1441   1409 1416  
TPSSh         1457   1436     1463     1459        
wB97X-D     1460   1448   1425   1442   1441 1425 1447     1424  
B97D3   1447     1462       1456             1435  
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 aug-cc-pVQZ
Moller Plesset perturbation MP2 2129 1453 1466 1439 1452 1471 1442 1440 1464 1453 1457 1463 1450 1437 1416 1422 1424
MP2=FULL 2131 1452 1464 1439 1451 1471 1441 1438 1463 1452 1456 1464 1452 1437 1418 1427 1429
ROMP2 2130 1465 1465 1439 1451 1471 1440 1439 1463 1449 1455 1461 1445   1413    
MP3         1452   1461                    
MP3=FULL         1451   1441                    
MP4   1462     1453       1466   1456 1463 1445   1412 1416  
MP4=FULL   1462     1452       1465     1463 1448   1414 1421  
B2PLYP         1527                        
Configuration interaction CID   1463 1468 1448 1454     1442                  
CISD   1462 1468 1448 1454     1442                  
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 aug-cc-pVQZ
Quadratic configuration interaction QCISD   1463 1468 1449 1454 1473 1442 1441 1466 1452 1457 1463 1448   1415 1421  
QCISD(T)         1454           1457 1463 1445   1412 1416  
Coupled Cluster CCD   1464 1468 1449 1454 1473 1443 1441 1467 1453 1458 1464 1449   1416 1422  
CCSD         1454           1457 1463 1448 1434 1415 1421 1425
CCSD=FULL         1453           1457 1464 1452 1438 1417 1427 1431
CCSD(T)         1454           1457 1463 1445 1430 1412 1416 1419
CCSD(T)=FULL         1453           1457 1464 1448 1434 1415 1422 1426
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 aug-cc-pVQZ

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 1419 1451 1415 1443 1464 1447
density functional B3LYP 1417 1438 1414 1433 1461 1450
Moller Plesset perturbation MP2 1433 1437 1425 1426 1484 1466
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.