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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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.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.jpeg27-Feb-2018I1Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-1944.29046348; Eh
thumbnail.jpeg30-Aug-2018I1Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d); sdd-730.850341693; Eh
thumbnail.jpeg20-Jul-2017I12-MeMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLANL2DZ; 6-31G(d)-2233.91009738; Eh
thumbnail.jpeg18-Jul-2018I1_TpAgTHFBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*; lanl2dz-4454.55532093; Eh
thumbnail.jpeg27-Feb-2018I2Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-1965.18037703; Eh
thumbnail.jpeg30-Aug-2018I2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d); sdd-616.970565543; Eh
thumbnail.jpeg18-Jul-2018I2_TpAgBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*; lanl2dz-4222.22973916; Eh
thumbnail.jpeg30-Aug-2018I3Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d); sdd-828.167872685; Eh
thumbnail.jpeg18-Jul-2018I3_TpAg(N2CHCO2Et)Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*; lanl2dz-4637.93935649; Eh
thumbnail.jpeg30-Aug-2018I4Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d); sdd-751.729896739; Eh
thumbnail.jpeg18-Jul-2018I4_TpAg=carbeneBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*; lanl2dz-4528.44874152; Eh
thumbnail.jpeg18-Jul-2018I5_TpAgcarbene(CH4)Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*; lanl2dz-4568.94464288; Eh