five

Spectral data for each snapshot

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Figshare2017-05-25 更新2026-04-08 收录
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https://figshare.com/articles/dataset/Spectral_data_for_each_snapshot/5028848/1
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资源简介:
Here are four archives with raw data extracted from the log-files of PE-EFF-B3LYP/pcseg-2 calculations.<br><b>m1</b>: (+)-isoterrein<br><b>m2</b>: (-)-terrein<br><b>m3</b>: (+)-isoterrein<br><b>m4</b>: (-)-terrein<br><br>The snapshots are numbered according to the following (not so obvious scheme):<br>Files within the archives that are:<br>ending in *0.dat are extracted at 500ns<br>ending in *9.dat are extracted at 1000 ns<br>ending in *8.dat are extracted at 1500 ns<br>ending in *7.dat are extracted at 2000 ns<br>ending in *6.dat are extracted at 1250 ns<br>ending in *5.dat are extracted at 1750 ns<br>
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2017-05-25
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