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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
|---|---|---|---|---|---|
| a | SiCl3CH3 | 75796 | methyltrichlorosilane | ![]() |
|
| b | SiH3CCl3 | 120434277 | (trichloromethyl)silane | ![]() |
| composite | G1 | 0.0 a 481.3 b |
|---|---|---|
| G2MP2 | 0.0 a 477.4 b |
|
| G2 | 0.0 a 475.8 b |
|
| G3 | 0.0 a 485.9 b |
|
| G3B3 | 0.0 a 482.2 b |
|
| G4 | 0.0 a 486.0 b |
|
| CBS-Q | 0.0 a 483.4 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 | 0.0 a 488.0 b |
0.0 a 495.6 b |
0.0 a 577.0 b |
0.0 a 492.9 b |
0.0 a 524.9 b |
0.0 a 527.8 b |
0.0 a 525.5 b |
0.0 a 518.2 b |
0.0 a 514.9 b |
0.0 a 540.0 b |
0.0 a 537.1 b |
0.0 a 520.4 b |
0.0 a 544.5 b |
0.0 a 520.9 b |
0.0 a 543.2 b |
0.0 a 543.3 b |
|
| density functional | LSDA | 0.0 a 475.2 b |
0.0 a 480.3 b |
0.0 a 476.0 b |
0.0 a 461.6 b |
0.0 a 464.9 b |
0.0 a 477.2 b |
0.0 a 457.0 b |
0.0 a 483.3 b |
0.0 a 456.1 b |
0.0 a 481.4 b |
|||||||
| BLYP | 0.0 a 397.1 b |
0.0 a 424.1 b |
0.0 a 500.1 b |
0.0 a 424.5 b |
0.0 a 466.4 b |
0.0 a 470.8 b |
0.0 a 465.9 b |
0.0 a 456.2 b |
0.0 a 456.7 b |
0.0 a 472.6 b |
0.0 a 476.3 b |
0.0 a 449.2 b |
0.0 a 481.3 b |
|||||
| B1B95 | 0.0 a 440.2 b |
0.0 a 542.9 b |
0.0 a 446.6 b |
0.0 a 498.3 b |
0.0 a 498.3 b |
0.0 a 500.2 b |
0.0 a 489.3 b |
0.0 a 490.4 b |
0.0 a 507.8 b |
0.0 a 512.6 b |
0.0 a 487.3 b |
0.0 a 514.2 b |
0.0 a 488.5 b |
0.0 a 512.9 b |
||||
| B3LYP | 0.0 a 424.3 b |
0.0 a 446.0 b |
0.0 a 527.2 b |
0.0 a 444.7 b |
0.0 a 487.6 b |
0.0 a 491.8 b |
0.0 a 487.5 b |
0.0 a 478.0 b |
0.0 a 478.1 b |
0.0 a 495.8 b |
0.0 a 498.5 b |
0.0 a 472.1 b |
0.0 a 503.4 b |
0.0 a 474.9 b |
0.0 a 502.4 b |
|||
| B3LYPultrafine | 0.0 a 487.7 b |
0.0 a 472.2 b |
0.0 a 503.5 b |
0.0 a 474.9 b |
0.0 a 502.5 b |
|||||||||||||
| B3PW91 | 0.0 a 437.4 b |
0.0 a 449.9 b |
0.0 a 536.2 b |
0.0 a 445.4 b |
0.0 a 491.6 b |
0.0 a 496.4 b |
0.0 a 493.7 b |
0.0 a 482.2 b |
0.0 a 483.9 b |
0.0 a 502.1 b |
0.0 a 505.2 b |
0.0 a 479.2 b |
0.0 a 508.3 b |
|||||
| mPW1PW91 | 0.0 a 442.6 b |
0.0 a 453.2 b |
0.0 a 540.8 b |
0.0 a 449.2 b |
0.0 a 495.5 b |
0.0 a 500.4 b |
0.0 a 497.6 b |
0.0 a 486.4 b |
0.0 a 487.9 b |
0.0 a 506.3 b |
0.0 a 509.5 b |
0.0 a 483.2 b |
0.0 a 512.2 b |
0.0 a 485.0 b |
0.0 a 511.0 b |
|||
| M06-2X | 0.0 a 442.2 b |
0.0 a 455.1 b |
0.0 a 537.2 b |
0.0 a 450.6 b |
0.0 a 495.4 b |
0.0 a 497.6 b |
0.0 a 494.4 b |
0.0 a 488.7 b |
0.0 a 487.0 b |
0.0 a 505.4 b |
0.0 a 509.5 b |
0.0 a 484.0 b |
0.0 a 514.1 b |
0.0 a 485.5 b |
0.0 a 512.1 b |
|||
| PBEPBE | 0.0 a 415.2 b |
0.0 a 428.7 b |
0.0 a 511.1 b |
0.0 a 427.6 b |
0.0 a 472.5 b |
0.0 a 477.9 b |
0.0 a 473.9 b |
0.0 a 462.5 b |
0.0 a 464.7 b |
0.0 a 479.7 b |
0.0 a 484.6 b |
0.0 a 457.2 b |
0.0 a 486.4 b |
0.0 a 459.2 b |
0.0 a 485.2 b |
|||
| PBEPBEultrafine | 0.0 a 472.6 b |
0.0 a 457.2 b |
0.0 a 486.4 b |
0.0 a 459.2 b |
0.0 a 485.2 b |
|||||||||||||
| PBE1PBE | 0.0 a 443.6 b |
0.0 a 539.5 b |
0.0 a 448.5 b |
0.0 a 494.4 b |
0.0 a 494.4 b |
0.0 a 496.5 b |
0.0 a 485.5 b |
0.0 a 487.0 b |
0.0 a 504.8 b |
0.0 a 508.0 b |
0.0 a 482.2 b |
0.0 a 510.4 b |
0.0 a 483.5 b |
0.0 a 509.1 b |
||||
| HSEh1PBE | 0.0 a 442.3 b |
0.0 a 453.1 b |
0.0 a 538.9 b |
0.0 a 448.6 b |
0.0 a 493.0 b |
0.0 a 498.0 b |
0.0 a 483.9 b |
0.0 a 485.4 b |
0.0 a 503.0 b |
0.0 a 506.4 b |
0.0 a 480.4 b |
0.0 a 509.1 b |
0.0 a 481.7 b |
0.0 a 507.8 b |
||||
| TPSSh | 0.0 a 481.4 b |
|||||||||||||||||
| wB97X-D | 0.0 a 545.8 b |
0.0 a 497.4 b |
0.0 a 498.3 b |
0.0 a 509.2 b |
0.0 a 498.3 b |
0.0 a 515.1 b |
0.0 a 513.9 b |
|||||||||||
| B97D3 | 0.0 a 425.2 b |
0.0 a 466.2 b |
0.0 a 467.2 b |
0.0 a 457.3 b |
0.0 a 478.8 b |
0.0 a 477.8 b |
0.0 a 481.8 b |
0.0 a 481.1 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 | 0.0 a 413.2 b |
0.0 a 451.2 b |
0.0 a 551.8 b |
0.0 a 444.5 b |
0.0 a 494.8 b |
0.0 a 495.5 b |
0.0 a 490.1 b |
0.0 a 486.4 b |
0.0 a 465.5 b |
0.0 a 518.4 b |
0.0 a 507.2 b |
0.0 a 479.2 b |
0.0 a 518.0 b |
0.0 a 477.1 b |
0.0 a 510.1 b |
||
| MP2=FULL | 0.0 a 414.3 b |
0.0 a 452.3 b |
0.0 a 553.9 b |
0.0 a 445.4 b |
0.0 a 496.5 b |
0.0 a 496.4 b |
0.0 a 491.3 b |
0.0 a 485.9 b |
0.0 a 464.3 b |
0.0 a 522.3 b |
0.0 a 507.3 b |
0.0 a 479.7 b |
0.0 a 523.1 b |
0.0 a 478.2 b |
0.0 a 510.0 b |
|||
| MP3 | 0.0 a 505.2 b |
|||||||||||||||||
| MP4 | 0.0 a 431.4 b |
0.0 a 479.2 b |
0.0 a 445.6 b |
0.0 a 484.4 b |
0.0 a 458.3 b |
0.0 a 499.4 b |
||||||||||||
| MP4=FULL | 0.0 a 432.2 b |
0.0 a 480.8 b |
0.0 a 458.6 b |
|||||||||||||||
| Configuration interaction | CID | 0.0 a 459.1 b |
0.0 a 562.3 b |
0.0 a 453.5 b |
0.0 a 512.4 b |
0.0 a 507.1 b |
||||||||||||
| CISD | 0.0 a 457.1 b |
0.0 a 560.8 b |
0.0 a 451.6 b |
0.0 a 510.8 b |
0.0 a 505.6 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 | 0.0 a 437.3 b |
0.0 a 540.1 b |
0.0 a 432.6 b |
0.0 a 492.0 b |
0.0 a 490.6 b |
0.0 a 485.0 b |
0.0 a 486.5 b |
0.0 a 459.4 b |
0.0 a 514.2 b |
0.0 a 497.4 b |
0.0 a 472.6 b |
0.0 a 513.3 b |
0.0 a 468.8 b |
0.0 a 506.0 b |
|||
| QCISD(T) | 0.0 a 481.5 b |
0.0 a 488.0 b |
0.0 a 463.0 b |
0.0 a 504.9 b |
0.0 a 457.9 b |
|||||||||||||
| Coupled Cluster | CCD | 0.0 a 441.0 b |
0.0 a 544.8 b |
0.0 a 436.3 b |
0.0 a 496.7 b |
0.0 a 495.2 b |
0.0 a 489.8 b |
0.0 a 491.7 b |
0.0 a 463.8 b |
0.0 a 519.5 b |
0.0 a 502.6 b |
0.0 a 477.6 b |
0.0 a 518.3 b |
0.0 a 474.5 b |
0.0 a 511.2 b |
|||
| CCSD | 0.0 a 492.9 b |
0.0 a 498.6 b |
0.0 a 473.8 b |
0.0 a 514.4 b |
0.0 a 470.0 b |
|||||||||||||
| CCSD=FULL | 0.0 a 494.7 b |
0.0 a 499.0 b |
0.0 a 474.3 b |
0.0 a 520.4 b |
||||||||||||||
| CCSD(T) | 0.0 a 481.9 b |
0.0 a 488.6 b |
0.0 a 463.5 b |
0.0 a 505.2 b |
0.0 a 458.4 b |
|||||||||||||
| CCSD(T)=FULL | 0.0 a 464.0 b |
0.0 a 459.5 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 | 0.0 a 473.7 b |
0.0 a 532.6 b |
0.0 a 478.5 b |
0.0 a 534.2 b |
0.0 a 486.3 b |
0.0 a 501.5 b |
0.0 a 543.7 b |
||
| density functional | B3LYP | 0.0 a 421.5 b |
0.0 a 491.2 b |
0.0 a 426.2 b |
0.0 a 494.0 b |
0.0 a 419.8 b |
0.0 a 430.9 b |
0.0 a 506.1 b |
||
| PBEPBE | 0.0 a 489.4 b |
|||||||||
| Moller Plesset perturbation | MP2 | 0.0 a 410.3 b |
0.0 a 510.1 b |
0.0 a 414.4 b |
0.0 a 510.3 b |
0.0 a 412.7 b |
0.0 a 427.3 b |
0.0 a 520.7 b |