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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required22-Apr-2024/FeS1 ts_6_5FhFe_2_0_3Santha Bhaskaran, AthulADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
Login required22-Apr-2024/FeS1 rev_frq_ts_5-5-Fe_0_3Santha Bhaskaran, AthulADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
Login required22-Apr-2024/FeS0 opt_Fe-12_0_1Santha Bhaskaran, AthulADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
Login required22-Apr-2024/FeS0 ts_65FP-Fe_0_1Santha Bhaskaran, AthulADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
Login required22-Apr-2024/Zn rev_frq_ts_6_6_Zn_0_1Santha Bhaskaran, AthulADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
Login required22-Apr-2024/FeS0 ts_66_Fe_0_1Santha Bhaskaran, AthulADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
Login required22-Apr-2024/FeS0 fwd_frq_ts_6-5-Gp-2_0_1Santha Bhaskaran, AthulADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
Login required22-Apr-2024/FeS2 fwd_frq_ts_6-6-Fe_0_5Santha Bhaskaran, AthulADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
Login required22-Apr-2024/Neutral fwd_frq_ts_65Fh_0_1Santha Bhaskaran, AthulADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
Login required22-Apr-2024/FeS2 ts_5-5_Fe_0_5Santha Bhaskaran, AthulADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
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