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
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Q-Chem 5.2.2 on 8 Cores of Intel Xeon E5-2620 v4
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x axis: wall time of a DFT (M06-2X, SG-1 grid) energy evaluation in def2-TZVP basis set
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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
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Q-Chem 5.2.2 on 8 Cores of Intel Xeon E5-2620 v4
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x axis: wall time of a DFT (M06-2X, SG-1 grid) energy evaluation in def2-TZVP basis set
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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
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Q-Chem 5.2.2 on 8 Cores of Intel Xeon E5-2620 v4
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x axis: wall time of a DFT (M06-2X, SG-1 grid) energy evaluation in def2-TZVP basis set
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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
2+
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Q-Chem 5.2.2 with BrianQC GPU module 1.0 on 1-4 GTX 1080 Ti GPU
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Q-Chem 5.2.2 on 8 Cores of Intel Xeon E5-2620 v4
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x axis: wall time of a DFT (M06-2X, SG-1 grid) energy evaluation in def2-QZVP basis set
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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
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Q-Chem 5.2.2 with BrianQC GPU module 1.0 on 1-4 GTX 1080 Ti GPU
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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)