| .. |
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ci_exc_1.1.dat
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update results
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2022-01-14 17:05:13 +01:00 |
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cio_1.1.dat
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update results
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2022-01-14 17:05:13 +01:00 |
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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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fci_1.1.dat
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update results
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2022-01-14 17:05:13 +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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2022-02-17 18:25:19 +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
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2022-02-07 20:14:30 +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_t.dat
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update PES
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2021-11-03 18:08:46 +01:00 |
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pes_ccsd.dat
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update PES
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2021-11-03 18:08:46 +01:00 |
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pes_CIo1.5.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_CIo4.5.dat
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update PES
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2021-11-03 18:08:46 +01:00 |
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pes_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_CIo5.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_g16.dat
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first data
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2021-04-26 13:45:27 +02:00 |
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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_CISDTQQ.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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first data
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2021-04-26 13:45:27 +02:00 |
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pes_HFCIpD.dat
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update PES
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2021-11-03 18:08:46 +01:00 |
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pes_ooCIo1_1.dat
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update
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2022-02-03 10:34:08 +01:00 |
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pes_ooCIo1_2.dat
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update
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2022-02-03 10:34:08 +01:00 |
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pes_ooCIo1_3.dat
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update
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2022-02-03 22:13:21 +01:00 |
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pes_ooCIo1_4.dat
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update
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2022-02-11 19:50:56 +01:00 |
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pes_ooCIo1_5.dat
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update
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2022-02-11 19:50:56 +01:00 |
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pes_ooCIo1_6.dat
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update
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2022-02-11 19:50:56 +01:00 |
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pes_ooCIo1_7.dat
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update
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2022-02-11 19:50:56 +01:00 |
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pes_ooCIo1.5.dat
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update
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2022-02-14 23:00:29 +01:00 |
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pes_ooCIo1.dat
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update
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2022-02-11 19:50:56 +01:00 |
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pes_ooCIo2_0.dat
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update
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2022-02-01 20:49:03 +01:00 |
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pes_ooCIo2_1.dat
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update
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2022-02-03 18:59:51 +01:00 |
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pes_ooCIo2_2.dat
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update
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2022-02-06 20:22:32 +01:00 |
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pes_ooCIo2_3.dat
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update
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2022-02-06 20:22:32 +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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2022-02-14 23:00:29 +01:00 |
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pes_ooCIpD.dat
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update PES
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2021-11-03 18:08:46 +01:00 |
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pes_ooCIs0_1.dat
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update
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2022-02-03 22:13:21 +01:00 |
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pes_ooCIs0_2.dat
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update
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2022-02-11 01:29:07 +01:00 |
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pes_ooCIs0_3.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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2022-02-11 19:50:56 +01:00 |
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pes_ooCIs2.dat
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update
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2022-02-11 01:29:07 +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
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2022-02-14 23:00:29 +01:00 |
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pes_ooCISD.dat
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update
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2022-02-14 23:00:29 +01:00 |
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pes_oopccd.dat
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update PES
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2021-11-03 18:08:46 +01:00 |
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pes_orbital_energy_1.dat
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first data
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2021-04-26 13:45:27 +02:00 |
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pes_orbital_energy_2.dat
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first data
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2021-04-26 13:45:27 +02:00 |
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pes_orbital_energy_3.dat
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first data
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2021-04-26 13:45:27 +02:00 |
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pes_orbital_energy_4.dat
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first data
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2021-04-26 13:45:27 +02:00 |
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pes_orbital_energy_5.dat
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first data
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2021-04-26 13:45:27 +02:00 |
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pes_orbital_energy_6.dat
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first data
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2021-04-26 13:45:27 +02:00 |
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pes_orbital_energy_7.dat
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first data
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2021-04-26 13:45:27 +02:00 |
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pes_orbital_energy_8.dat
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first data
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2021-04-26 13:45:27 +02:00 |
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pes_orbital_energy_9.dat
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first data
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2021-04-26 13:45:27 +02:00 |
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pes_orbital_energy_10.dat
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first data
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2021-04-26 13:45:27 +02:00 |
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pes_orbital_energy_11.dat
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first data
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2021-04-26 13:45:27 +02:00 |
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pes_orbital_energy_12.dat
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first data
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2021-04-26 13:45:27 +02:00 |
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pes_orbital_energy_13.dat
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first data
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2021-04-26 13:45:27 +02:00 |
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pes_orbital_energy_14.dat
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first data
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2021-04-26 13:45:27 +02:00 |
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pes_orbital_energy_15.dat
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first data
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2021-04-26 13:45:27 +02:00 |
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pes_orbital_energy_16.dat
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first data
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2021-04-26 13:45:27 +02:00 |
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pes_orbital_energy_17.dat
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first data
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2021-04-26 13:45:27 +02:00 |
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pes_orbital_energy_18.dat
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first data
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2021-04-26 13:45:27 +02:00 |
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pes_orbital_energy_19.dat
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first data
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2021-04-26 13:45:27 +02:00 |
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pes_orbital_energy_20.dat
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first data
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2021-04-26 13:45:27 +02:00 |
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pes_orbital_energy_21.dat
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first data
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2021-04-26 13:45:27 +02:00 |
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pes_orbital_energy_22.dat
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first data
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2021-04-26 13:45:27 +02:00 |
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pes_orbital_energy_23.dat
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first data
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2021-04-26 13:45:27 +02:00 |
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pes_orbital_energy_24.dat
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first data
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2021-04-26 13:45:27 +02:00 |
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pes_orbital_energy_25.dat
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first data
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2021-04-26 13:45:27 +02:00 |
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pes_orbital_energy_26.dat
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first data
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2021-04-26 13:45:27 +02:00 |
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pes_orbital_energy_27.dat
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first data
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2021-04-26 13:45:27 +02:00 |
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pes_orbital_energy_28.dat
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first data
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2021-04-26 13:45:27 +02:00 |
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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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first data
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2021-04-26 13:45:27 +02:00 |
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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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first data
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2021-04-26 13:45:27 +02:00 |
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pes_s0.e4.dat
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first data
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2021-04-26 13:45:27 +02:00 |
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pes_s0.e6.dat
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first data
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2021-04-26 13:45:27 +02:00 |
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pes_s0.e8.dat
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first data
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2021-04-26 13:45:27 +02:00 |
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pes_s0.e10.dat
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update PESs of N2
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2021-05-20 10:50:08 +02:00 |
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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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first data
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2021-04-26 13:45:27 +02:00 |
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pes_s2.e3.dat
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update PESs of N2
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2021-05-20 10:50:08 +02:00 |
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pes_s2.e4.dat
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first data
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2021-04-26 13:45:27 +02:00 |
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pes_s2.e5.dat
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first data
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2021-04-26 13:45:27 +02:00 |
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pes_s2.e6.dat
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update PESs of N2
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2021-05-20 10:50:08 +02:00 |
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pes_s2.e7.dat
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first data
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2021-04-26 13:45:27 +02:00 |
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pes_s2.e8.dat
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first data
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2021-04-26 13:45:27 +02:00 |
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pes_s2.e9.dat
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first data
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2021-04-26 13:45:27 +02:00 |
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pes_s2.e10.dat
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update PESs of N2
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2021-05-20 10:50:08 +02:00 |
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pes_s4.dat
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update
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2022-02-06 20:22:32 +01:00 |
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pes_s4.e3.dat
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update PESs of N2
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2021-05-20 10:50:08 +02:00 |
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pes_s4.e4.dat
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update PESs of N2
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2021-05-20 10:50:08 +02:00 |
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pes_s4.e5.dat
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update PESs of N2
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2021-05-20 10:50:08 +02:00 |
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pes_s4.e6.dat
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update PESs of N2
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2021-05-20 10:50:08 +02:00 |
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pes_s4.e7.dat
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update PESs of N2
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2021-05-20 10:50:08 +02:00 |
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pes_s4.e8.dat
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PES of N2 complete
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2021-05-22 16:42:53 +02:00 |
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pes_s4.e9.dat
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PES of N2 complete
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2021-05-22 16:42:53 +02:00 |
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pes_s4.e10.dat
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update PESs of N2
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2021-05-20 10:50:08 +02:00 |
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pes_s6.e4.dat
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update PESs of N2
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2021-05-20 10:50:08 +02:00 |
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pes_s6.e5.dat
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update PESs of N2
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2021-05-20 10:50:08 +02:00 |
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pes_s6.e6.dat
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update PESs of N2
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2021-05-20 10:50:08 +02:00 |
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pes_s6.e7.dat
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update PESs of N2
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2021-05-20 10:50:08 +02:00 |
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pes_s6.e8.dat
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update PESs of N2
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2021-05-20 10:50:08 +02:00 |
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pes_s6.e9.dat
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PES of N2 complete
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2021-05-22 16:42:53 +02:00 |
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pes_s6.e10.dat
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update PESs of N2
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2021-05-20 10:50:08 +02:00 |
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pes_s8.e5.dat
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PES of N2 complete
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2021-05-22 16:42:53 +02:00 |
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pes_s8.e6.dat
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update PESs of N2
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2021-05-20 10:50:08 +02:00 |
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pes_s8.e7.dat
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update PESs of N2
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2021-05-20 10:50:08 +02:00 |
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pes_s8.e8.dat
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update PESs of N2
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2021-05-20 10:50:08 +02:00 |
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pes_s8.e9.dat
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update PESs of N2
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2021-05-20 10:50:08 +02:00 |
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pes_s8.e10.dat
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update PESs of N2
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2021-05-20 10:50:08 +02:00 |
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pes_s10.e6.dat
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update PESs of N2
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2021-05-20 10:50:08 +02:00 |
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pes_s10.e7.dat
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update PESs of N2
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2021-05-20 10:50:08 +02:00 |
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pes_s10.e8.dat
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update PESs of N2
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2021-05-20 10:50:08 +02:00 |
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pes_s10.e9.dat
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update PESs of N2
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2021-05-20 10:50:08 +02:00 |
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plot_closeness.gnu
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update
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2022-02-07 20:14:30 +01:00 |
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plot_closeness.sh
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update
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2022-02-07 20:14:30 +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
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2022-02-17 18:25:19 +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 results
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2022-01-14 17:05:13 +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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update
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2022-02-17 18:25:19 +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_r4.gnu
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add scripts
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2022-01-28 22:56:12 +01:00 |
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plot_r4.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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update
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2022-02-07 20:14:30 +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
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2022-02-07 20:14:30 +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 |
