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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-May-2021/DFT/HS/STAGGERED Cr(2,4,7-Me_ind)2_STAG_hsNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point MinimumUTPSShDEF2TZVP-1975.27663048; Eh
thumbnail.jpeg18-May-2021/DFT/HS/STAGGERED Cr(1,2,3,4,5,6,7-Me_ind)2_STAG_hsNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point MinimumUTPSShDEF2TZVP-2289.94827429; Eh
Login required29-Mar-2020Scan-TS3-noAsPh3Garcia Melchor, MaxGaussian; 09; ES64L-G09RevE.01Single point Minimum-LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D)-11051.5263886; Eh
thumbnail.jpeg30-Jun-2021/initial_complexes Complex_4_H2Ortuño Maqueda, Manuel AngelGaussian; 09; AM64L-G09RevC.01Single point MinimumRM06SDD 6-31G(D) 6-31G(D,P) GEN-1968.07177083; Eh
thumbnail.jpeg19-Nov-2018/RS_1_to_RRS_1_DFT RS-1toRRS-2_B3LYP_6-31plGdp_transition-stateVan der Kamp, Marc; Serapian, StefanoGaussian; 09; ES64L-G09RevD.01Single point MinimumRB3LYP--1612.70986788; Eh
thumbnail.jpeg19-Nov-2018/SR_1_to_RSR_1_Semiempirical SR-1toRSR-2_DFTB3_RSR-2productVan der Kamp, Marc; Serapian, StefanoGaussian; 09; AS64L-G09RevD.01Single point MinimumRDFTB--85.1353335038; Eh
thumbnail.jpeg3-Sep-2021PPantSCOMefullSR_HF_6-31Gd_ener_freqVan der Kamp, MarcGaussian; 09; ES64L-G09RevD.01Single point MinimumRHF6-31G(D)-4302.39791516; Eh
thumbnail.jpeg3-Sep-2021PPantSCOMefullRR_HF_6-31Gd_ener_freqVan der Kamp, MarcGaussian; 09; ES64L-G09RevD.01Single point MinimumRHF6-31G(D)-4302.41455636; Eh
thumbnail.jpeg30-May-2022AcOHPrasad, SupreethGaussian; 16; ES64L-G16RevA.03Single point MinimumRB3LYPDEF2SVP-228.914750822; Eh
thumbnail.jpeg30-May-2022ArenePrasad, SupreethGaussian; 16; ES64L-G16RevA.03Single point MinimumRB3LYPDEF2SVP-479.045285911; Eh
Results 11-20 of 115 (Search time: 0.002 seconds).