hzhangxyz commited on
Commit
130da5a
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verified Β·
1 Parent(s): 2a09a7b

Add H2O, C2, N2 and Cr2 data.

Browse files
C2H4O_24_38.FCIDUMP.gz β†’ C2H4O_sto_3g_24_38.FCIDUMP.gz RENAMED
File without changes
C2_12_56.FCIDUMP.gz β†’ C2_cc_pvdz_12_56.FCIDUMP.gz RENAMED
File without changes
FCIDUMP.json CHANGED
@@ -1,12 +1,16 @@
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  {
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- "C2_12_56": -75.7319583,
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- "C2H4O_24_38": -151.1230123257,
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  "C6H6_30_216": -231.5860191,
 
 
 
 
 
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  "Fe2S2_30_40": -116.6056091,
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- "Fe4S4_54_72": -327.239637,
 
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  "FeMoCo_54_108": null,
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- "H2O_10_48": -76.2417175576,
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- "H2O_10_116": -76.33766416831094,
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- "N2_14_56": -109.2800316377,
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- "Pcluster_114_146": -17492.218127
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  }
 
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  {
 
 
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  "C6H6_30_216": -231.5860191,
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+ "C2H4O_sto_3g_24_38": -151.1235697155,
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+ "C2_cc_pvdz_12_56": -75.7319604,
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+ "N2_cc_pvdz_14_56": -109.282173,
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+ "H2O_cc_pvdz_10_48": -76.2439135369,
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+ "H2O_cc_pvtz_10_116": -76.33766416831092,
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  "Fe2S2_30_40": -116.6056091,
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+ "Fe4S4_54_72": -327.2396369,
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+ "Pcluster_114_146": -17492.21813,
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  "FeMoCo_54_108": null,
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+ "ya_H2O_cc_pvdz_10_48": -76.2418601,
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+ "ya_C2_cc_pvdz_12_56": -75.7319604,
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+ "ya_N2_cc_pvdz_14_56": -109.2821727,
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+ "ya_Cr2_ahlrichs_vdz_48_84": -2086.443565
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  }
H2O_10_48.FCIDUMP.gz β†’ H2O_cc_pvdz_10_48.FCIDUMP.gz RENAMED
File without changes
H2O_10_116.FCIDUMP.gz β†’ H2O_cc_pvtz_10_116.FCIDUMP.gz RENAMED
File without changes
N2_14_56.FCIDUMP.gz β†’ N2_cc_pvdz_14_56.FCIDUMP.gz RENAMED
File without changes
ya_C2_cc_pvdz_12_56.FCIDUMP.gz ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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+ size 328712
ya_Cr2_ahlrichs_vdz_48_84.FCIDUMP.gz ADDED
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ya_H2O_cc_pvdz_10_48.FCIDUMP.gz ADDED
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+ size 368896
ya_N2_cc_pvdz_14_56.FCIDUMP.gz ADDED
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+ version https://git-lfs.github.com/spec/v1
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