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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers |
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | SiH3CCl3 | 120434277 | (trichloromethyl)silane | ![]() |
|
b | SiCl3CH3 | 75796 | methyltrichlorosilane | 0.0 | ![]() |
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 |
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 |
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 |