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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg20-Nov-2020bs1Fe-O-OH2_TS1B2-5_5Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-3964.11738995; Eh
thumbnail.jpeg20-Nov-2020bs1Fe-O_-5_5Besora, MariaGaussian; 09; EM64L-G09RevC.01Geometry optimization StructureUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-3887.71527097; Eh
thumbnail.jpeg20-Nov-2020bs1Fe-OH2_-4_6Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-3888.83701969; Eh
thumbnail.jpeg20-Nov-2020bs1Fe-OH_-5_6Besora, MariaGaussian; 09; EM64L-G09RevC.01Geometry optimization StructureUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-3888.39010681; Eh
thumbnail.jpeg20-Nov-2020bs1Fe4-SK-O-OH2_TS1B-7_20Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-7075.50721626; Eh
thumbnail.jpeg20-Nov-2020bs1Fe4-SK-O-OH2_TS1T-7_20Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-7075.51289733; Eh
thumbnail.jpeg20-Nov-2020bs1Fe4-SK-O-OH2_TS2-7_20Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-7151.96746490; Eh
thumbnail.jpeg20-Nov-2020bs1Fe4-SK-O_-7_20Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-6999.10250866; Eh
thumbnail.jpeg20-Nov-2020bs1Fe4-SK-O_-8_19Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-6999.29953312; Eh
thumbnail.jpeg20-Nov-2020bs1Fe4-SK-OH2_-6_21Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-7000.22662587; Eh
thumbnail.jpeg20-Nov-2020bs1Fe4-SK-OH_-6_20Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-6999.52672386; Eh
thumbnail.jpeg20-Nov-2020bs1Fe4-SK-OH_-7_21Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-6999.77492492; Eh
thumbnail.jpeg20-Nov-2020bs1Fe4-SK-OO_-7_20coordBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-7074.27646388; Eh
thumbnail.jpeg20-Nov-2020bs1Fe4-SK-OO_-7_20decoordBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-7074.27375280; Eh
thumbnail.jpeg20-Nov-2020bs1Fe4-SK-OO_-7_22decoordBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-7074.29900807; Eh
thumbnail.jpeg18-May-2023CPuiggalĂ­ I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-2044.02419551; Eh
Login required27-Feb-2017C-gas-freqLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexFrequencies---768.98343082; eV
thumbnail.jpeg17-Dec-2023C1_H_act_scan_103Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--310.09226726; eV
thumbnail.jpeg17-Dec-2023C1_H_act_scan_120Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--310.03323309; eV
thumbnail.jpeg17-Dec-2023C1_H_act_scan_136Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--309.34182972; eV