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Showing results 1347 to 1366 of 4618 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg2-Nov-2020/DHC CAS_DHC_RIWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-164.7514637; Eh
thumbnail.jpeg2-Nov-2020/DHC CAS_DHC_RI_invWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-167.2797539; Eh
thumbnail.jpeg2-Nov-2020/DHC CAS_DHC_SWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-268.1366529; Eh
thumbnail.jpeg2-Nov-2020/DHC CAS_DHC_TS_H1Wojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-264.2096752; Eh
thumbnail.jpeg2-Nov-2020/DHC CAS_DHC_TS_invWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-163.8269134; Eh
thumbnail.jpeg2-Nov-2020/DHC CAS_DHC_TS_OHWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-161.0163594; Eh
Login required3-Jan-2023DHI-Me_S0_MinBlancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM062X6-311G(D,P)-1325.20473245; Eh
thumbnail.jpeg23-Sep-2021dhi_dimersBlancafort, LluísGaussian; 16; ES64L-G16RevA.03Single point StructureRCAM-B3LYP; TD-FC6-311G(D,P)-1027.1509686; Eh
Login required22-Apr-2024/Dianionic frq_66_-2_1Santha Bhaskaran, AthulADF; 2019; 304Single pointS12g-x PBEcTZ2P-
Login required22-Apr-2024/Dianionic frq_Dianionic_-2_1Santha Bhaskaran, AthulADF; 2019; 304Single pointS12g-x PBEcTZ2P-
Login required22-Apr-2024/Dianionic frq_fwd_frq_ts_5-5-2_-2_1Santha Bhaskaran, AthulADF; 2019; 304Single pointS12g-x PBEcTZ2P-
Login required22-Apr-2024/Dianionic frq_fwd_frq_ts_5-5_-2_1Santha Bhaskaran, AthulADF; 2019; 304Single pointS12g-x PBEcTZ2P-
Login required22-Apr-2024/Dianionic frq_fwd_frq_ts_6-5-Fh_-2_1Santha Bhaskaran, AthulADF; 2019; 304Single pointS12g-x PBEcTZ2P-
Login required22-Apr-2024/Dianionic frq_fwd_frq_ts_6-5-Fp_-2_1Santha Bhaskaran, AthulADF; 2019; 304Single pointS12g-x PBEcTZ2P-
Login required22-Apr-2024/Dianionic frq_fwd_frq_ts_6-5-Gp_-2_1Santha Bhaskaran, AthulADF; 2019; 304Single pointS12g-x PBEcTZ2P-
Login required22-Apr-2024/Dianionic frq_fwd_frq_ts_6_6_-2_1Santha Bhaskaran, AthulADF; 2019; 304Single pointS12g-x PBEcTZ2P-
Login required22-Apr-2024/Dianionic frq_fwd_ts_6_5-Gh_-2_1Santha Bhaskaran, AthulADF; 2019; 304Single pointS12g-x PBEcTZ2P-
Login required22-Apr-2024/Dianionic frq_rev_frq_ts-6-5-Fh_-2_1Santha Bhaskaran, AthulADF; 2019; 304Single pointS12g-x PBEcTZ2P-
Login required22-Apr-2024/Dianionic frq_rev_frq_ts_-5-5-_-2_1Santha Bhaskaran, AthulADF; 2019; 304Single pointS12g-x PBEcTZ2P-
Login required22-Apr-2024/Dianionic frq_rev_frq_ts_5-5-2_-2_1Santha Bhaskaran, AthulADF; 2019; 304Single pointS12g-x PBEcTZ2P-