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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required31-Jan-2019Water01Swart, MarcelADF; 2018Geometry optimizationDFTDZ-
thumbnail.jpeg27-Feb-2024Wilkinsondiaz, alexGaussian; 16; ES64L-G16RevA.03Single point MinimumRB3LYPCC-PVDZ GEN-3679.83627031; Eh
Login required18-Oct-2023Wilkinsondiaz, alexGaussian; 16; ES64L-G16RevA.03Single point MinimumRB3LYPCC-PVDZ GEN-3679.83627031; Eh
thumbnail.jpeg27-Feb-2024Wilkinsondiaz, alexGaussian; 16; ES64L-G16RevA.03Single point MinimumRB3LYPCC-PVDZ GEN-3679.83627031; Eh
thumbnail.jpeg27-Feb-2024Wilkinson1Pdiaz, alexGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-1606.90707037; Eh
Login required18-Oct-2023Wilkinson1Pdiaz, alexGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-1606.90707037; Eh
thumbnail.jpeg27-Feb-2024Wilkinson1Pdiaz, alexGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-1606.90707037; Eh
thumbnail.jpeg27-Feb-2024Wilkinson2Pdiaz, alexGaussian; 16; ES64L-G16RevA.03Single point MinimumRB3LYPCC-PVDZ GEN-2643.38122348; Eh
Login required18-Oct-2023Wilkinson2Pdiaz, alexGaussian; 16; ES64L-G16RevA.03Single point MinimumRB3LYPCC-PVDZ GEN-2643.38122348; Eh
thumbnail.jpeg27-Feb-2024Wilkinson2Pdiaz, alexGaussian; 16; ES64L-G16RevA.03Single point MinimumRB3LYPCC-PVDZ GEN-2643.38122348; Eh
Login required22-Apr-2024/Zn frq_fwd_frq_ts_5-5_Zn_0_1Santha Bhaskaran, AthulADF; 2019; 304Single pointS12g-x PBEcTZ2P-
Login required22-Apr-2024/Zn frq_fwd_frq_ts_6-5-Fh-Zn-2_0_1Santha Bhaskaran, AthulADF; 2019; 304Single pointS12g-x PBEcTZ2P-
Login required22-Apr-2024/Zn frq_fwd_frq_ts_6-5-Fh_Zn_0_1Santha Bhaskaran, AthulADF; 2019; 304Single pointS12g-x PBEcTZ2P-
Login required22-Apr-2024/Zn frq_fwd_frq_ts_6-5-Fp_Zn_2_0_1Santha Bhaskaran, AthulADF; 2019; 304Single pointS12g-x PBEcTZ2P-
Login required22-Apr-2024/Zn frq_fwd_frq_ts_6-5-Gp_Zn_0_1Santha Bhaskaran, AthulADF; 2019; 304Single pointS12g-x PBEcTZ2P-
Login required22-Apr-2024/Zn frq_fwd_frq_ts_6-5_Fp_Zn_0_1Santha Bhaskaran, AthulADF; 2019; 304Single pointS12g-x PBEcTZ2P-
Login required22-Apr-2024/Zn frq_fwd_frq_ts_6-5_Gh_Zn_0_1Santha Bhaskaran, AthulADF; 2019; 304Single pointS12g-x PBEcTZ2P-
Login required22-Apr-2024/Zn frq_fwd_frq_ts_66_Zn_0_1Santha Bhaskaran, AthulADF; 2019; 304Single pointS12g-x PBEcTZ2P-
Login required22-Apr-2024/Zn frq_fwd_frq_ts_6_6_Zn_0_1Santha Bhaskaran, AthulADF; 2019; 304Single pointS12g-x PBEcTZ2P-
Login required22-Apr-2024/Zn frq_rev_frq_ts_5-5_Zn_0_1Santha Bhaskaran, AthulADF; 2019; 304Single pointS12g-x PBEcTZ2P-