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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg8-Mar-2023RadicalA_logTantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUmPW1PW916-31+G(D,P)-780.579682444; Eh
thumbnail.jpeg8-Mar-2023Triene5_logTantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRmPW1PW916-31+G(D,P)-780.029470560; Eh
thumbnail.jpeg8-Mar-2023CationC_logTantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRmPW1PW916-31+G(D,P)-780.377955943; Eh
thumbnail.jpeg17-Aug-2023FeOxoQuartet_logTantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUB3LYPGEN-1625.29166750; Eh
thumbnail.jpeg17-Aug-2023FeOHanionradical_logTantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUB3LYPGEN-1626.04911249; Eh
thumbnail.jpeg17-Aug-2023aDoubletOther_logTantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUB3LYPGEN-2406.82123865; Eh
thumbnail.jpeg17-Aug-2023FeOHtriplet_logTantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUB3LYPGEN-1625.94442159; Eh
thumbnail.jpeg17-Aug-2023FeOHsinglet_logTantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYPGEN-1625.92612642; Eh
Results 1-8 of 8 (Search time: 0.001 seconds).