1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-Apr-2024tC-DEA+6H2O_tdwb_ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD; TD-FCCC-PVDZ-1733.2389523; Eh
thumbnail.jpeg18-Apr-2024tCo-CN+6H2O_tdb3_ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FCCC-PVDZ-1290.3050095; Eh
thumbnail.jpeg18-Apr-2024tCo-CN+6H2O_tdb3_tzvp_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYP; TD-FCTZVP-1290.734622; Eh
thumbnail.jpeg18-Apr-2024tCo-CN+6H2O_tdb3_pc1_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FCGEN-1290.0345644; Eh
thumbnail.jpeg18-Apr-2024uracil+4H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FCCC-PVDZ AUG-CC-PVDZ-720.7866629; Eh
thumbnail.jpeg18-Apr-2024uracil+4H2O_tdcamb3_ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FCCC-PVDZ-720.3720642; Eh
thumbnail.jpeg18-Apr-2024uracil+4H2O_tdb3_ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FCCC-PVDZ-720.6545616; Eh
thumbnail.jpeg18-Apr-2024uracil+4H2O_tdcamb3_tzvp_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FCTZVP-720.6400021; Eh
thumbnail.jpeg18-Apr-2024uracil+4H2O_tdcamb3_pc1_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FCGEN-720.2336533; Eh
thumbnail.jpeg18-Apr-2024uracil+4H2O_tdb3_tzvp_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FCTZVP-720.919834; Eh
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