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9b57d18319
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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caf0ef124f
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Fix first symmetry alignment
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2020-03-27 14:35:01 +01:00 |
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66e47a46ee
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Fix FC
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2020-03-15 17:49:22 +01:00 |
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14446864b5
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Fix unsafe
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2020-03-11 10:34:19 +01:00 |
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fcf71efa1e
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Regenerate QUEST#1
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2020-03-10 18:31:13 +01:00 |
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5fd4ad54c5
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Use LaTeX standard for \prime
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2020-02-17 13:25:15 +01:00 |
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ed38488c26
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Fix excitation for nitrosomethane
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2020-01-29 17:20:34 +01:00 |
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11fdb62376
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Set unsafe for n,n->π*,π*
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2020-01-29 17:20:34 +01:00 |
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a2f04156a3
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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f051f48b42
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Add geometry for new files
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2020-01-29 17:20:34 +01:00 |
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b50c16e001
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Replace CC3(FC) by CC3
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2020-01-29 17:20:34 +01:00 |
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b29ce581d2
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Add DOI to new datas
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2020-01-29 17:20:34 +01:00 |
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68eac5baf5
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Add Larger compounds table of supporting
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2020-01-29 17:20:34 +01:00 |
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