Performance on metal complexes

Discover how BrianQC will speed up your calculations for metal complexes in

Performance on Cu (BPDC) complex

II

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  • Q-Chem 5.2.2 with BrianQC GPU module 1.0 on 1-4 GTX 1080 Ti GPU

  • Q-Chem 5.2.2 on 8 Cores of Intel Xeon E5-2620 v4

  • x axis: wall time of a DFT (M06-2X, SG-1 grid) energy evaluation in def2-TZVP basis set

  • download geometry (Rosen, A. S., Notestein, J. M., Snurr, R. Q.. J. Comput. Chem. 2019, 40, 1305‐ 1318. DOI: 10.1002/jcc.25787)

 
Performance on Ca(BTC) complexes
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  • Q-Chem 5.2.2 with BrianQC GPU module 1.0 on 1-4 GTX 1080 Ti GPU

  • Q-Chem 5.2.2 on 8 Cores of Intel Xeon E5-2620 v4

  • x axis: wall time of a DFT (M06-2X, SG-1 grid) energy evaluation in def2-TZVP basis set

  • download geometry (Rosen, A. S., Notestein, J. M., Snurr, R. Q.. J. Comput. Chem. 2019, 40, 1305‐ 1318. DOI: 10.1002/jcc.25787)

Performance on palladium chloride complex
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  • Q-Chem 5.2.2 with BrianQC GPU module 1.0 on 1-4 GTX 1080 Ti GPU

  • Q-Chem 5.2.2 on 8 Cores of Intel Xeon E5-2620 v4

  • x axis: wall time of a DFT (M06-2X, SG-1 grid) energy evaluation in def2-TZVP basis set

  • download geometry (Arguelles Delgado, Alonso Jose. Mechanistic Studies on Phosphoric Acid Catalyzed Acetalizations and Development of Acetal-Containing Ligands for Transition Metal Catalysis. Diss. 2019.)

II

Tetraaza_CoIIN4H_MeCN_2_website.png

2+

  • Q-Chem 5.2.2 with BrianQC GPU module 1.0 on 1-4 GTX 1080 Ti GPU

  • Q-Chem 5.2.2 on 8 Cores of Intel Xeon E5-2620 v4

  • x axis: wall time of a DFT (M06-2X, SG-1 grid) energy evaluation in def2-QZVP basis set

  • download geometry (M. Zhang, M. El-Roz, H. Frei, J. L. Mendoza-Cortes, M. Head-Gordon, David C. Lacy, Jonas C. Peters. J. Phys. Chem. C 2015, 119, 9, 4645-4654. DOI: 10.1021/jp5127738)

 
Performance on Tetraaza [Co N4H(MeCN)]   complex
Performance on Ca(BTC) complexes
tectus_ca_btc_qz_website.png
  • Q-Chem 5.2.2 with BrianQC GPU module 1.0 on 1-4 GTX 1080 Ti GPU

  • Q-Chem 5.2.2 on 8 Cores of Intel Xeon E5-2620 v4

  • x axis: wall time of a DFT (M06-2X, SG-1 grid) energy evaluation in def2-QZVP basis set

  • download geometry (Rosen, A. S., Notestein, J. M., Snurr, R. Q.. J. Comput. Chem. 2019, 40, 1305‐ 1318. DOI: 10.1002/jcc.25787)