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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg3-Sep-2021fragRR2OHax_B3LYP_6-31plGdp_PCM_ener_opt_freqVan der Kamp, MarcGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G(D,P)-803.791514210; Eh
thumbnail.jpeg3-Sep-2021PPantSCOMefullRS_HF_6-31Gd_ener_freqVan der Kamp, MarcGaussian; 09; ES64L-G09RevD.01Single point StructureRHF6-31G(D)-4302.43845045; Eh
thumbnail.jpeg3-Sep-2021fragRS2OHax_B3LYP_6-31plGdp_PCM_ener_opt_freqVan der Kamp, MarcGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G(D,P)-803.785922021; Eh
thumbnail.jpeg3-Sep-2021fragRR2OHeq_B3LYP_6-31plGdp_PCM_ener_opt_freqVan der Kamp, MarcGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G(D,P)-803.786045333; Eh
thumbnail.jpeg3-Sep-2021fragRS2OHeq_B3LYP_6-31plGdp_PCM_ener_opt_freqVan der Kamp, MarcGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G(D,P)-803.782238082; Eh
thumbnail.jpeg3-Sep-2021fragSR2OHax_MP2_6-31plGdp_PCM_ener_freqVan der Kamp, MarcGaussian; 09; ES64L-G09RevD.01Single point StructureRMP2-FC6-31+G(D,P)-799.090314983; Eh
thumbnail.jpeg3-Sep-2021fragSS2OHeq_MP2_6-31plGdp_PCM_ener_freqVan der Kamp, MarcGaussian; 09; ES64L-G09RevD.01Single point StructureRMP2-FC6-31+G(D,P)-799.087030492; Eh
thumbnail.jpeg3-Sep-2021fragRS2OHeq_MP2_6-31plGdp_PCM_ener_freqVan der Kamp, MarcGaussian; 09; ES64L-G09RevD.01Single point StructureRMP2-FC6-31+G(D,P)-799.079706899; Eh
thumbnail.jpeg3-Sep-2021fragRR2OHax_MP2_6-31plGdp_PCM_ener_freqVan der Kamp, MarcGaussian; 09; ES64L-G09RevD.01Single point StructureRMP2-FC6-31+G(D,P)-799.090628576; Eh
thumbnail.jpeg3-Sep-2021fragRS2OHax_MP2_6-31plGdp_PCM_ener_freqVan der Kamp, MarcGaussian; 09; ES64L-G09RevD.01Single point StructureRMP2-FC6-31+G(D,P)-799.086542994; Eh
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