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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg22-Feb-2020IGarcía, CristinaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GENECP-2712.53262043; Eh
thumbnail.jpeg27-Feb-2018I-C5-I3Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-2211.83553530; Eh
thumbnail.jpeg27-Feb-2018I-C5-I4Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-2211.86784395; Eh
thumbnail.jpeg27-Feb-2018I-C5-TS1Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point Structure-6-311++g**-2211.81633783; Eh
thumbnail.jpeg27-Feb-2018I-C6-I3Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-2251.14887991; Eh
thumbnail.jpeg27-Feb-2018I-C6-I4Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point Structure-6-311++g**-2251.18053170; Eh
thumbnail.jpeg27-Feb-2018I-C6-TS1Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point Structure-6-311++g**-2251.12956385; Eh
thumbnail.jpeg5-Feb-2019I-negaMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM06SDD-11.5726270541; Eh
thumbnail.jpeg21-Jul-2020I-RJover Modrego, JesúsGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPDEF2SVP-10384.6447492; Eh
thumbnail.jpeg21-Jul-2020I-R-ACNJover Modrego, JesúsGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPDEF2SVP-10517.3180091; Eh
thumbnail.jpeg27-Feb-2018I-R5Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-246.637141303; Eh
thumbnail.jpeg27-Feb-2018I-R6Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-285.950682802; Eh
thumbnail.jpeg21-Jul-2020I-SJover Modrego, JesúsGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPDEF2SVP-10384.6434197; Eh
thumbnail.jpeg21-Jul-2020I-S-ACNJover Modrego, JesúsGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPDEF2SVP-10517.3177137; Eh
Login required30-Jun-2020i000000García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--125.91841662; eV
Login required30-Jun-2020i001101García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--132.86937897; eV
Login required29-Jun-2020i001101García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--132.86937897; eV
Login required30-Jun-2020i010101García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--129.49244499; eV
Login required29-Jun-2020i010101García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--129.49244499; eV
Login required29-Jun-2020i011101García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--136.92527676; eV