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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
silicon dihydride anion SiH2- SiH3 Silyl radical

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 1465
G3 1462
G3B3 1464
G4 1467
CBS-Q 1467

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 2107 1500 1541 1491 1532 1537 1514 1520 1527 1542   1526 1532 1534 1533 1525 1506 1515 1518
ROHF   1502 1546 1493 1536 1542 1505 1525 1531         1541 1541 1532 1512 1522 1525
density functional LSDA 2057 1684 1488 1462 1478 1480 1448 1459 1462 1480       1477 1468   1438 1445  
BLYP 2075 1507 1528 1495 1516 1520 1482 1496 1500 1521       1516 1508        
B1B95 2076   1527 1496 1517 1512 1493 1501 1506 1522       1516 1512   1482 1490  
B3LYP 2077 1506 1530 1496   1524 1492 1502 1507 1525   1506 1511 1519 1513 1502 1481 1490 1493
B3LYPultrafine         1519                         1490  
B3PW91 2076 1501 1524 1494 1516 1520 1495 1503 1507 1521       1516 1512        
mPW1PW91 2077 1500 1523 1493 1516 1520 1495 1503 1507 1521       1516 1512        
M06-2X     1532   1516                            
PBEPBE 2073 1496 1514 1486 1505 1508 1477 1488 1492 1508     1496 1505 1498        
PBE1PBE         1510                            
HSEh1PBE   1496     1511   1488               1506        
TPSSh         1526   1506     1532         1524        
wB97X-D     1529   1521   1500   1512     1511   1500 1515     1497  
B97D3   1514     1530   1505   1518   1506       1523     1502  
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 2131 1515 1538 1502 1525 1544 1516 1511 1533 1527   1526 1517 1530 1519   1487 1494  
MP2=FULL 2133 1515 1537 1502 1524 1544 1516 1509 1533 1527       1531 1522     1499  
ROMP2 2198   1734 1624 1720 1776 1753 1716 1788 1826       1793 1852   1775    
MP3         1525   1521                        
MP3=FULL         1524   1517                        
MP4   1522     1524       1535                    
B2PLYP         1522                   1515        
Configuration interaction CID   1522 1540 1509 1527     1512                      
CISD   1522 1540 1508 1527     1512                      
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   1523 1539 1509 1525 1546 1517 1510 1536 1528       1531 1518        
QCISD(T)         1525                 1530 1514   1483 1489  
Coupled Cluster CCD   1523 1539 1509 1526 1546 1518 1510 1537 1529       1532 1519   1488    
CCSD         1526                            
CCSD(T)                           1530 1514   1483    
CCSD(T)=FULL         1525                            
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         1488 1529 1482 1516 1527 1511
density functional B3LYP         1487 1510 1480 1501 1526 1516
Moller Plesset perturbation MP2         1498 1512 1488 1497 1543 1527
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.