| .. |
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compute_NPE.pl
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update
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2022-02-17 18:25:19 +01:00 |
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cp_to_manuscript.sh
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update, still mising SI figs
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2022-03-06 00:47:19 +01:00 |
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fit_eq_1.gnu
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fitting details and corrected ethylene
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2022-03-07 15:36:36 +01:00 |
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fit_eq.gnu
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fitting details and corrected ethylene
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2022-03-07 15:36:36 +01:00 |
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fit_eq.sh
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update
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2022-02-18 09:55:37 +01:00 |
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force.gnu
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update
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2022-02-01 20:49:03 +01:00 |
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force.sh
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update
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2022-02-01 20:49:03 +01:00 |
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freq.gnu
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update, still mising SI figs
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2022-03-06 00:47:19 +01:00 |
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freq.sh
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update
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2022-02-01 20:49:03 +01:00 |
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pes_ccsd.dat
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update results
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2022-01-14 17:05:13 +01:00 |
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pes_ccsdt.dat
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update results
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2022-01-14 17:05:13 +01:00 |
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pes_CIo1.5.dat
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update PES
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2021-11-03 18:08:46 +01:00 |
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pes_CIo1.dat
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update PES
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2021-11-03 18:08:46 +01:00 |
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pes_CIo2.5.dat
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update PES
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2021-11-03 18:08:46 +01:00 |
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pes_CIo2.dat
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update PES
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2021-11-03 18:08:46 +01:00 |
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pes_CIo3.5.dat
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update PES
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2021-11-03 18:08:46 +01:00 |
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pes_CIo3.dat
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update PES
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2021-11-03 18:08:46 +01:00 |
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pes_CIo4.dat
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update PES
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2021-11-03 18:08:46 +01:00 |
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pes_CISD.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_CISDT.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_CISDTQ.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_fci.dat
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update
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2022-02-01 20:49:03 +01:00 |
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pes_locCIo1.5.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_locCIo1.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_locCIo2.5.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_locCIo2.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_ooCIo1_1.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_ooCIo1_2.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_ooCIo1_3.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_ooCIo1.5_1.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_ooCIo1.5.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_ooCIo1.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_ooCIo2_1.dat
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update
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2022-02-11 19:50:56 +01:00 |
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pes_ooCIo2_2.dat
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update
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2022-02-11 19:50:56 +01:00 |
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pes_ooCIo2_3.dat
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update
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2022-02-11 19:50:56 +01:00 |
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pes_ooCIo2.5.dat
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update
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2022-02-14 23:00:29 +01:00 |
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pes_ooCIo2.dat
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update
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2022-02-11 19:50:56 +01:00 |
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pes_ooCIs0_1.dat
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update
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2022-02-11 19:50:56 +01:00 |
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pes_ooCIs0.dat
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update
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2022-02-06 20:22:32 +01:00 |
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pes_ooCIS.dat
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update
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2022-02-17 18:25:19 +01:00 |
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pes_ooCISD_1.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_ooCISD.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_ooCISDT_1.dat
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update
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2022-02-01 20:49:03 +01:00 |
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pes_ooCISDT_2.dat
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update
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2022-02-17 18:25:19 +01:00 |
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pes_ooCISDT.dat
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update
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2022-02-17 18:25:19 +01:00 |
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pes_ooCISDTQ.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_pccd.dat
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update PES
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2021-11-03 18:08:46 +01:00 |
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pes_rhf.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_s0.dat
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update
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2022-02-01 20:49:03 +01:00 |
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pes_s0.e2.dat
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update PES
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2021-11-03 18:08:46 +01:00 |
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pes_s0.e3.dat
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update PES
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2021-11-03 18:08:46 +01:00 |
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pes_s0.e4.dat
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update PES
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2021-11-03 18:08:46 +01:00 |
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pes_s2.dat
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update
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2022-02-01 20:49:03 +01:00 |
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pes_s2.e2.dat
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update PES
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2021-11-03 18:08:46 +01:00 |
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pes_s2.e3.dat
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update PES
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2021-11-03 18:08:46 +01:00 |
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pes_s2.e4.dat
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update PES
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2021-11-03 18:08:46 +01:00 |
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pes_s4.dat
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update
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2022-02-01 20:49:03 +01:00 |
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pes_s4.e3.dat
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update PES
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2021-11-03 18:08:46 +01:00 |
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pes_s4.e4.dat
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update PES
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2021-11-03 18:08:46 +01:00 |
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pes_s6.e4.dat
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update PES
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2021-11-03 18:08:46 +01:00 |
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plot_distance.gnu
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update, still mising SI figs
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2022-03-06 00:47:19 +01:00 |
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plot_distance.sh
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update, still mising SI figs
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2022-03-06 00:47:19 +01:00 |
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plot_error_1.gnu
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add scripts
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2022-01-28 22:56:12 +01:00 |
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plot_error.gnu
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update, still mising SI figs
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2022-03-06 00:47:19 +01:00 |
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plot_error.sh
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add scripts
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2022-01-28 22:56:12 +01:00 |
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plot_frac.gnu
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update PES
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2021-11-03 18:08:46 +01:00 |
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plot_pes_1.gnu
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add scripts
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2022-01-28 22:56:12 +01:00 |
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plot_pes.gnu
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included sCI labels
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2022-03-10 17:08:19 +01:00 |
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plot_pes.sh
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add scripts
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2022-01-28 22:56:12 +01:00 |
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plot_stat.gnu
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several minor corrections
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2022-03-09 20:20:46 +01:00 |
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plot_stat.sh
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update
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2022-02-07 20:14:30 +01:00 |
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plot.gnu
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add scripts
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2022-01-28 22:56:12 +01:00 |
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plot.sh
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add scripts
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2022-01-28 22:56:12 +01:00 |
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run_stat.sh
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update
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2022-02-07 20:14:30 +01:00 |
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xe.gnu
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update, still mising SI figs
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2022-03-06 00:47:19 +01:00 |
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xe.sh
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add scripts
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2022-01-28 22:56:12 +01:00 |
