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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Apr-2019G32_P109_OOH910Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XD6-31g(d,p); 6-31+g(d,p)-2023.03132801; Eh
thumbnail.jpeg24-Apr-2019G32_P109_VACMates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31g(d,p); 6-31+g(d,p)-1872.10829688; Eh
thumbnail.jpeg7-Oct-2019GaAs(110)_KNbO3(001)Amaya Suárez, Javiervasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complexSingle pointDFT--199.73350069; eV
thumbnail.jpeg7-Oct-2019Ge(110)_KNbO3(001)Amaya Suárez, Javiervasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complexSingle pointDFT--211.40688779; eV
thumbnail.jpeg7-Oct-2019GeSe(001)_KNbO3(001)Amaya Suárez, Javiervasp; 5.4.1; 24Jun15 (build Nov 04 2017 10:34:10) complexSingle pointDFT--87.08272717; eV
thumbnail.jpeg24-Apr-2019GrapheneMates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31g(d,p)-1839.59583044; Eh
Login required3-Aug-2018guaMe2dos Passos Gomes, GabrielGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--283.808404110; Eh
thumbnail.jpeg29-Oct-2019H1PtW6O24Lang, ZhonglingGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G(D) 6-31G(D,P) LANL2DZ GEN-2333.11271789; Eh
thumbnail.jpeg12-Nov-2019H1PtW6O24Lang, ZhonglingGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G(D) 6-31G(D,P) LANL2DZ GEN-2333.11271789; Eh
thumbnail.jpeg24-Apr-2019H2Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31g(d,p)-1.17238365019; Eh
Login required3-May-2019H2Craig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRTPSSh6-31g(d,p)-1.17503497611; Eh
thumbnail.jpeg24-Jun-2019H2Artus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GEN-1.16908755242; Eh
thumbnail.jpeg4-Jun-2018H2Artus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-1.16903935556; Eh
thumbnail.jpeg24-Jun-2019H2-1atmArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GEN-1.16908755242; Eh
thumbnail.jpeg12-Nov-2019H2-from-_H6PtW6O24__3e_3H(Pt)Lang, ZhonglingGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUM066-31G(D) 6-31G(D,P) LANL2DZ GEN-2337.26968539; Eh
thumbnail.jpeg29-Oct-2019H2-from-H6PtW6O24(2e_2H)Lang, ZhonglingGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G(D) 6-31G(D,P) LANL2DZ GEN-2336.64659385; Eh
thumbnail.jpeg29-Oct-2019H2-from-H6PtW6O24(3e_3H)Lang, ZhonglingGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUM066-31G(D) 6-31G(D,P) LANL2DZ GEN-2337.26968539; Eh
thumbnail.jpeg12-Nov-2019H2-S1-from-_H6PtW6O24_4e_4H(Pt)Lang, ZhonglingGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRM066-31G(D) 6-31G(D,P) LANL2DZ GEN-2337.88047457; Eh
thumbnail.jpeg29-Oct-2019H2-S1-from-H6PtW6O24(4e_4H)Lang, ZhonglingGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRM066-31G(D) 6-31G(D,P) LANL2DZ GEN-2337.88047457; Eh
thumbnail.jpeg12-Nov-2019H2-S3-from-_H6PtW6O24_4e_4H(Pt)Lang, ZhonglingGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumUM066-31G(D) 6-31G(D,P) LANL2DZ GEN-2337.86196562; Eh