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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Jun-2020c4_Fe_O1Chuong Nguyën, HuuQuantumEspresso; 6.2; 13949:13950Geometry optimizationPBEUltrasoft-194128.485837; eV
thumbnail.jpeg26-Jun-2020c4_Fe_OH1Chuong Nguyën, HuuQuantumEspresso; 6.2; 13949:13950Geometry optimizationPBEUltrasoft-194147.306619; eV
thumbnail.jpeg26-Jun-2020c4_Fe_OOH1Chuong Nguyën, HuuQuantumEspresso; 6.2; 13949:13950Geometry optimizationPBEUltrasoft-194582.171917; eV
thumbnail.jpeg26-Jun-2020c4_Ni_O1Chuong Nguyën, HuuQuantumEspresso; 6.2; 13949:13950Geometry optimizationPBEUltrasoft-194128.629241; eV
thumbnail.jpeg26-Jun-2020c4_Ni_OH1Chuong Nguyën, HuuQuantumEspresso; 6.2; 13949:13950Geometry optimizationPBEUltrasoft-194146.891591; eV
thumbnail.jpeg26-Jun-2020c4_Ni_OOH1Chuong Nguyën, HuuQuantumEspresso; 6.2; 13949:13950Geometry optimizationPBEUltrasoft-194582.474696; eV
thumbnail.jpeg26-Jun-2020c4_Zn_O1Chuong Nguyën, HuuQuantumEspresso; 6.2; 13949:13950Geometry optimizationPBEUltrasoft-194129.121031; eV
thumbnail.jpeg26-Jun-2020c4_Zn_OH1Chuong Nguyën, HuuQuantumEspresso; 6.2; 13949:13950Geometry optimizationPBEUltrasoft-194147.702101; eV
thumbnail.jpeg26-Jun-2020c4_Zn_OOH1Chuong Nguyën, HuuQuantumEspresso; 6.2; 13949:13950Geometry optimizationPBEUltrasoft-194581.595059; eV
thumbnail.jpeg26-Mar-2018C4aOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--1111.10982284; eV
Login required7-Mar-2024C4bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* SDD GENECP-1791.67122720; Eh
Login required7-Mar-2024C4cGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* SDD GENECP-1907.41313346; Eh
Login required7-Mar-2024C4dGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* SDD GENECP-2023.16364451; Eh
thumbnail.jpeg1-Dec-2017C4H4-Pd(111)Shahrokhi, Masoudvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---334.96272933; eV
thumbnail.jpeg26-Mar-2018C5Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--1111.80856128; eV
thumbnail.jpeg8-Mar-2018c5Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1928.77892662; Eh
thumbnail.jpeg30-Apr-2019c5Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G**-2498.2640687; Eh
thumbnail.jpeg26-Jun-2020c5Chuong Nguyën, HuuQuantumEspresso; 6.2; 13949:13950Single pointPBEUltrasoft-193695.720482; eV
Login required7-Mar-2024C5García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* SDD GENECP-1675.50909478; Eh
thumbnail.jpeg27-Feb-2018C5-I7Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-2433.49288004; Eh