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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required22-Apr-2024/Butadiene opt_Butadiene_0_1Santha Bhaskaran, AthulADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
Login required22-Apr-2024/FeS0 ts_55_Fe_0_1Santha Bhaskaran, AthulADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
Login required22-Apr-2024/Zn ts_6_6_Zn_0_1Santha Bhaskaran, AthulADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
Login required22-Apr-2024/FeS0 rev_frq_ts_6_5_Gh_Fe_0_1Santha Bhaskaran, AthulADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
Login required22-Apr-2024/Zn fwd_frq_ts_6-5-Fh-Zn-2_0_1Santha Bhaskaran, AthulADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
Login required22-Apr-2024/Zn fwd_frq_ts_6-5_Fp_Zn_0_1Santha Bhaskaran, AthulADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
Login required22-Apr-2024/Zn frq_rev_frq_ts_6-5_Gh_Zn_0_1Santha Bhaskaran, AthulADF; 2019; 304Single pointS12g-x PBEcTZ2P-
Login required22-Apr-2024/Zn frq_ts_6-5-Fp_Zn_2_0_1Santha Bhaskaran, AthulADF; 2019; 304Single pointS12g-x PBEcTZ2P-
Login required22-Apr-2024/Neutral rev_frq_ts_65Fp_0_1Santha Bhaskaran, AthulADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
Login required22-Apr-2024/Zn rev_frq_ts_5-5_Zn_0_1Santha Bhaskaran, AthulADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
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