1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required21-Apr-2024TS1-2von Wolff, NiklasGaussian; 16; AM64L-G16RevC.01Geometry optimization TSRM06LDEF2SVP DEF2SVP/W06-2094.19373662; Eh
Login required21-Apr-2024Benzaldehydevon Wolff, NiklasGaussian; 16; AM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP DEF2SVP/W06-345.289652726; Eh
Login required21-Apr-2024benzenevon Wolff, NiklasGaussian; 16; AM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP DEF2SVP/W06-232.056312029; Eh
Login required21-Apr-2024COvon Wolff, NiklasGaussian; 16; AM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP DEF2SVP/W06-113.204564039; Eh
Login required21-Apr-2024TS1-2_SPvon Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-tzvpp/c-2095.24473564; Eh
Login required21-Apr-2024Benzaldehyde_SPvon Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-tzvpp/c-345.58478635; Eh
Login required21-Apr-2024CO_SPvon Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-tzvpp/c-1981.93264814; Eh
Login required21-Apr-20246_SPvon Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-tzvpp/c-2095.28247230; Eh
Login required21-Apr-2024Benzene_SPvon Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-tzvpp/c-232.23761662; Eh
thumbnail.jpeg23-Apr-2024BiocplusTSscanMIN_logTantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRmPW1PW916-31+G(D,P)-808.289911210; Eh
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