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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-Oct-2019/TS GuestSlabGarcia, Sergio Pablovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--181.07541383; eV
thumbnail.jpeg1-Oct-2019/TS FreqGarcia, Sergio Pablovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--185.24795339; eV
thumbnail.jpeg1-Oct-2019/TS DimerGarcia, Sergio Pablovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexImproved Dimer MethodDFT--200.48581567; eV
thumbnail.jpeg24-Jan-2020/opt_freq/Rh/Br fccGarcia, Sergio Pablovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--229.39283659; eV
thumbnail.jpeg24-Jan-2020/opt_freq/Ag/CH3 fcc_normGarcia, Sergio Pablovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--119.27232002; eV
thumbnail.jpeg24-Jan-2020/opt/Ag/CH3Br fccGarcia, Sergio Pablovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--115.96004098; eV
thumbnail.jpeg24-Jan-2020/opt/Cu/CH3 hcp_rotGarcia, Sergio Pablovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--148.19544251; eV
thumbnail.jpeg24-Jan-2020/opt/Ir/CH3 fcc2Garcia, Sergio Pablovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--326.12269776; eV
thumbnail.jpeg24-Jan-2020/opt/Ni/CH3 hcp1Garcia, Sergio Pablovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--208.20465579; eV
thumbnail.jpeg24-Jan-2020/opt/Ag/CH2 fccGarcia, Sergio Pablovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--108.45389355; eV
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