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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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add scripts
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2022-01-28 22:56:12 +01:00 |
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fit_eq_1.sh
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update
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2022-02-06 20:22:32 +01:00 |
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fit_eq.gnu
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update
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2022-02-17 18:25:19 +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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several minor corrections
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2022-03-09 20:20:46 +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 scripts
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2022-03-06 18:39:51 +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_CIo1.5.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_CIo1.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_CIo2.5.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_CIo2.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_CIo3.5.dat
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update
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2022-02-01 20:49:03 +01:00 |
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pes_CIo3.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_CIo4.dat
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update
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2022-02-01 20:49:03 +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
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2022-02-06 20:22:32 +01:00 |
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pes_CISDTQ_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_CISDTQ_2.dat
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update
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2022-02-01 20:49:03 +01:00 |
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pes_CISDTQ_3.dat
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update
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2022-02-03 10:34:08 +01:00 |
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pes_CISDTQ.dat
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Sup Inf
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2022-03-06 20:50:46 +01:00 |
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pes_fci.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
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2022-02-04 20:11:34 +01:00 |
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pes_ooCIo1.5.dat
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saving work
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2022-02-25 19:48:45 +01:00 |
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pes_ooCIo1.dat
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update
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2022-02-14 23:00:29 +01:00 |
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pes_ooCIo2_1.dat
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update
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2022-02-18 18:24:42 +01:00 |
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pes_ooCIo2.5_1.dat
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saving work
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2022-03-04 19:54:47 +01:00 |
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pes_ooCIo2.dat
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few modifications
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2022-03-07 12:41:46 +01:00 |
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pes_ooCIs0.dat
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update scripts
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2022-03-06 18:39:51 +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.dat
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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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pes_orbital_energy_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_orbital_energy_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_orbital_energy_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_orbital_energy_4.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_orbital_energy_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_orbital_energy_6.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_orbital_energy_7.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_orbital_energy_8.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_orbital_energy_9.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_orbital_energy_10.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_orbital_energy_11.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_orbital_energy_12.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_orbital_energy_13.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_orbital_energy_14.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_orbital_energy_15.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_orbital_energy_16.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_orbital_energy_17.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_orbital_energy_18.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_orbital_energy_19.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_orbital_energy_20.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_orbital_energy_21.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_orbital_energy_22.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_orbital_energy_23.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_orbital_energy_24.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_orbital_energy_25.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_orbital_energy_26.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_orbital_energy_27.dat
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update PECs
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2022-01-28 20:46:59 +01:00 |
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pes_orbital_energy_28.dat
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update PECs
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2022-01-28 20:46:59 +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_s2.dat
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update
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2022-02-01 20:49:03 +01:00 |
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pes_s4.dat
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update
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2022-02-07 22:06:27 +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.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_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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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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fitting details and corrected ethylene
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2022-03-07 15:36:36 +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 |
