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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Jun-2020c5_Ni_OH1Chuong Nguyën, HuuQuantumEspresso; 6.2; 13949:13950Geometry optimizationPBEUltrasoft-194146.917559; eV
thumbnail.jpeg26-Jun-2020c5_Ni_OOH1Chuong Nguyën, HuuQuantumEspresso; 6.2; 13949:13950Geometry optimizationPBEUltrasoft-194582.389241; eV
thumbnail.jpeg26-Jun-2020c5_O_H1Chuong Nguyën, HuuQuantumEspresso; 6.2; 13949:13950Geometry optimizationPBEUltrasoft-193713.100297; eV
thumbnail.jpeg26-Jun-2020c5_O_H2_in2Chuong Nguyën, HuuQuantumEspresso; 6.2; 13949:13950Geometry optimizationPBEUltrasoft-193730.504782; eV
thumbnail.jpeg26-Jun-2020c5_O_OH1_in2Chuong Nguyën, HuuQuantumEspresso; 6.1; 13369Geometry optimizationPBEUltrasoft-194147.468400; eV
thumbnail.jpeg26-Jun-2020c5_Zn_O1_in2Chuong Nguyën, HuuQuantumEspresso; 6.2; 13949:13950Geometry optimizationPBEUltrasoft-194129.154027; eV
thumbnail.jpeg26-Jun-2020c5_Zn_OH1_in2Chuong Nguyën, HuuQuantumEspresso; 6.2; 13949:13950Geometry optimizationPBEUltrasoft-194147.700140; eV
thumbnail.jpeg26-Jun-2020c5_Zn_OOH1_in2Chuong Nguyën, HuuQuantumEspresso; 6.2; 13949:13950Geometry optimizationPBEUltrasoft-194581.585151; eV
thumbnail.jpeg26-Feb-2024c5h5n_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311+G(D)-248.359010269; Eh
thumbnail.jpeg26-Feb-2024c5h5n_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311+G(D)-248.355343571; Eh
thumbnail.jpeg26-Mar-2018C6Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexFrequenciesPBE--1046.24641148; eV
thumbnail.jpeg8-Mar-2018c6Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1468.42811772; Eh
thumbnail.jpeg30-Apr-2019c6-ClFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-2398.3741797; Eh
thumbnail.jpeg28-Aug-2024c60García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-2286.28762816; Eh
thumbnail.jpeg14-Aug-2024C60Cui, ChengxingGaussian; 09; EM64L-G09RevA.02Single point StructureRM062X6-31G(D,P)-2285.45607860; Eh
thumbnail.jpeg28-Aug-2024c60_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-2286.28662047; Eh
thumbnail.jpeg28-Aug-2024c60_radicalanionGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31G(D)-2286.40794086; Eh
thumbnail.jpeg28-Aug-2024c60_radicalanion_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31G(D)-2286.39759231; Eh
thumbnail.jpeg28-Aug-2024c60cn_freeanionGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-2379.25106701; Eh
thumbnail.jpeg28-Aug-2024c60cn_freeanion_NBOGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-2378.8990513; Eh