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Relative enthalpies of isomers - Comparison of 298.15K enthalpies (kJ mol-1)

Isomers of CH3Cl3Si

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a SiH3CCl3 120434277 (trichloromethyl)silane   sketch of (trichloromethyl)silane
b SiCl3CH3 75796 methyltrichlorosilane 0.0 sketch of methyltrichlorosilane
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical PM3 454.1 a
0.0 b
composite G1 480.7 a
0.0 b
G2MP2 476.8 a
0.0 b
G2 475.2 a
0.0 b
G3 485.3 a
0.0 b
G3B3 481.9 a
0.0 b
G4 485.6 a
0.0 b
CBS-Q 482.8 a
0.0 b

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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 487.2 a
0.0 b
494.7 a
0.0 b
576.7 a
0.0 b
492.1 a
0.0 b
524.2 a
0.0 b
527.1 a
0.0 b
524.8 a
0.0 b
517.5 a
0.0 b
514.2 a
0.0 b
539.3 a
0.0 b
  536.4 a
0.0 b
519.6 a
0.0 b
543.8 a
0.0 b
520.1 a
0.0 b
542.5 a
0.0 b
542.7 a
0.0 b
density functional LSDA NC   NC NC 475.1 a
0.0 b
480.1 a
0.0 b
475.8 a
0.0 b
461.5 a
0.0 b
464.8 a
0.0 b
477.0 a
0.0 b
  NC 456.5 a
0.0 b
483.1 a
0.0 b
455.7 a
0.0 b
481.2 a
0.0 b
 
BLYP 396.8 a
0.0 b
423.6 a
0.0 b
500.4 a
0.0 b
424.2 a
0.0 b
466.5 a
0.0 b
470.8 a
0.0 b
465.8 a
0.0 b
456.3 a
0.0 b
456.7 a
0.0 b
472.5 a
0.0 b
  476.3 a
0.0 b
449.0 a
0.0 b
481.3 a
0.0 b
     
B1B95 439.9 a
0.0 b
  543.0 a
0.0 b
446.1 a
0.0 b
498.2 a
0.0 b
498.2 a
0.0 b
500.0 a
0.0 b
489.2 a
0.0 b
490.2 a
0.0 b
507.6 a
0.0 b
  512.5 a
0.0 b
486.9 a
0.0 b
514.0 a
0.0 b
488.1 a
0.0 b
512.7 a
0.0 b
 
B3LYP 424.0 a
0.0 b
445.4 a
0.0 b
527.3 a
0.0 b
444.2 a
0.0 b
487.4 a
0.0 b
491.5 a
0.0 b
487.3 a
0.0 b
477.8 a
0.0 b
477.9 a
0.0 b
495.5 a
0.0 b
  498.2 a
0.0 b
471.7 a
0.0 b
503.2 a
0.0 b
474.4 a
0.0 b
502.2 a
0.0 b
 
B3LYPultrafine         487.5 a
0.0 b
            NC 471.7 a
0.0 b
503.2 a
0.0 b
474.5 a
0.0 b
502.2 a
0.0 b
 
B3PW91 437.0 a
0.0 b
449.3 a
0.0 b
536.2 a
0.0 b
444.8 a
0.0 b
491.4 a
0.0 b
496.2 a
0.0 b
493.5 a
0.0 b
482.0 a
0.0 b
483.7 a
0.0 b
501.8 a
0.0 b
  505.0 a
0.0 b
478.8 a
0.0 b
508.0 a
0.0 b
     
mPW1PW91 442.2 a
0.0 b
452.6 a
0.0 b
540.7 a
0.0 b
448.6 a
0.0 b
495.2 a
0.0 b
500.1 a
0.0 b
497.3 a
0.0 b
486.2 a
0.0 b
487.7 a
0.0 b
506.0 a
0.0 b
  509.2 a
0.0 b
482.7 a
0.0 b
511.9 a
0.0 b
484.5 a
0.0 b
510.7 a
0.0 b
 
M06-2X 441.2 a
0.0 b
454.6 a
0.0 b
536.8 a
0.0 b
449.8 a
0.0 b
495.1 a
0.0 b
497.2 a
0.0 b
493.9 a
0.0 b
488.3 a
0.0 b
486.5 a
0.0 b
505.0 a
0.0 b
  509.0 a
0.0 b
483.2 a
0.0 b
513.7 a
0.0 b
484.8 a
0.0 b
511.8 a
0.0 b
 
PBEPBE 414.9 a
0.0 b
428.2 a
0.0 b
511.3 a
0.0 b
427.2 a
0.0 b
472.4 a
0.0 b
477.8 a
0.0 b
473.8 a
0.0 b
462.5 a
0.0 b
464.6 a
0.0 b
479.5 a
0.0 b
  484.6 a
0.0 b
456.8 a
0.0 b
486.3 a
0.0 b
458.8 a
0.0 b
485.1 a
0.0 b
 
PBEPBEultrafine         472.5 a
0.0 b
            NC 456.9 a
0.0 b
486.3 a
0.0 b
458.9 a
0.0 b
485.1 a
0.0 b
 
PBE1PBE 443.2 a
0.0 b
  539.4 a
0.0 b
447.9 a
0.0 b
494.1 a
0.0 b
494.1 a
0.0 b
496.2 a
0.0 b
485.2 a
0.0 b
486.8 a
0.0 b
504.4 a
0.0 b
  507.7 a
0.0 b
481.6 a
0.0 b
510.1 a
0.0 b
483.0 a
0.0 b
508.8 a
0.0 b
 
HSEh1PBE 441.9 a
0.0 b
452.5 a
0.0 b
538.9 a
0.0 b
448.0 a
0.0 b
492.7 a
0.0 b
497.7 a
0.0 b
  483.7 a
0.0 b
485.2 a
0.0 b
502.6 a
0.0 b
  506.1 a
0.0 b
479.9 a
0.0 b
508.8 a
0.0 b
481.2 a
0.0 b
507.5 a
0.0 b
 
TPSSh   NC NC NC NC NC NC NC   481.2 a
0.0 b
  NC NC NC NC NC  
wB97X-D     545.7 a
0.0 b
  497.2 a
0.0 b
  498.0 a
0.0 b
 
0.0 b
    509.0 a
0.0 b
498.0 a
0.0 b
514.8 a
0.0 b
  513.6 a
0.0 b
 
B97D3   424.8 a
0.0 b
    466.2 a
0.0 b
  467.1 a
0.0 b
  457.4 a
0.0 b
  478.7 a
0.0 b
477.8 a
0.0 b
  481.8 a
0.0 b
  481.1 a
0.0 b
 
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 412.8 a
0.0 b
450.7 a
0.0 b
551.9 a
0.0 b
444.0 a
0.0 b
494.4 a
0.0 b
495.0 a
0.0 b
489.6 a
0.0 b
486.1 a
0.0 b
465.1 a
0.0 b
518.0 a
0.0 b
  506.8 a
0.0 b
478.6 a
0.0 b
517.6 a
0.0 b
476.5 a
0.0 b
509.7 a
0.0 b
 
MP2=FULL 413.8 a
0.0 b
451.8 a
0.0 b
553.9 a
0.0 b
444.9 a
0.0 b
496.1 a
0.0 b
495.8 a
0.0 b
490.8 a
0.0 b
485.5 a
0.0 b
463.9 a
0.0 b
521.8 a
0.0 b
  507.0 a
0.0 b
479.1 a
0.0 b
522.7 a
0.0 b
477.6 a
0.0 b
509.5 a
0.0 b
 
MP3         504.7 a
0.0 b
  NC         NC NC NC      
MP3=FULL         NC   NC         NC NC NC      
MP4   431.0 a
0.0 b
    478.9 a
0.0 b
      445.3 a
0.0 b
    484.2 a
0.0 b
457.8 a
0.0 b
499.0 a
0.0 b
NC    
MP4=FULL   431.8 a
0.0 b
    480.5 a
0.0 b
        a       458.1 a
0.0 b
  NC    
B2PLYP NC NC NC NC NC NC NC NC NC NC   NC NC NC NC NC  
B2PLYP=FULL NC NC NC NC NC NC NC NC NC NC   NC NC NC NC NC  
Configuration interaction CID   458.4 a
0.0 b
562.1 a
0.0 b
452.8 a
0.0 b
511.8 a
0.0 b
    506.6 a
0.0 b
                 
CISD   456.5 a
0.0 b
560.6 a
0.0 b
450.9 a
0.0 b
510.2 a
0.0 b
    505.1 a
0.0 b
                 
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   436.8 a
0.0 b
540.2 a
0.0 b
432.2 a
0.0 b
491.6 a
0.0 b
490.1 a
0.0 b
484.4 a
0.0 b
486.2 a
0.0 b
459.0 a
0.0 b
513.7 a
0.0 b
  497.0 a
0.0 b
472.1 a
0.0 b
512.9 a
0.0 b
468.2 a
0.0 b
505.6 a
0.0 b
 
QCISD(T)         481.1 a
0.0 b
            487.7 a
0.0 b
462.5 a
0.0 b
504.5 a
0.0 b
457.4 a
0.0 b
   
Coupled Cluster CCD   440.5 a
0.0 b
544.9 a
0.0 b
435.8 a
0.0 b
496.3 a
0.0 b
494.6 a
0.0 b
489.2 a
0.0 b
491.4 a
0.0 b
463.4 a
0.0 b
519.0 a
0.0 b
  502.2 a
0.0 b
477.0 a
0.0 b
517.9 a
0.0 b
473.8 a
0.0 b
510.8 a
0.0 b
 
CCSD         492.5 a
0.0 b
            498.2 a
0.0 b
473.2 a
0.0 b
514.0 a
0.0 b
469.4 a
0.0 b
NC  
CCSD=FULL         494.3 a
0.0 b
            498.6 a
0.0 b
473.7 a
0.0 b
520.0 a
0.0 b
NC    
CCSD(T)         481.6 a
0.0 b
            488.3 a
0.0 b
463.0 a
0.0 b
504.9 a
0.0 b
457.9 a
0.0 b
   
CCSD(T)=FULL        
0.0 b
              a 463.5 a
0.0 b
  458.9 a
0.0 b
   
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ

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 472.8 a
0.0 b
531.9 a
0.0 b
477.7 a
0.0 b
533.4 a
0.0 b
485.6 a
0.0 b
500.8 a
0.0 b
    543.1 a
0.0 b
density functional B3LYP 420.9 a
0.0 b
491.0 a
0.0 b
425.7 a
0.0 b
493.7 a
0.0 b
419.4 a
0.0 b
430.5 a
0.0 b
    505.9 a
0.0 b
PBEPBE                 489.4 a
0.0 b
Moller Plesset perturbation MP2 409.6 a
0.0 b
509.7 a
0.0 b
413.8 a
0.0 b
509.9 a
0.0 b
412.3 a
0.0 b
427.0 a
0.0 b
    520.4 a
0.0 b
NC = not calculated
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.
gaw refers to the group additivity method implemeted in the NIST Chemistry Webbook.
See section Calculated; Vibrations; Scale Factors; Scale factors to list vibrational scaling factors.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to calculate a vibrational scaling factor for a given set of molecules.