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Datasets:
USTC-KnowledgeComputingLab
/
qmb-models

Size:
100M<n<1B
License:
Dataset card Files Community
hzhangxyz commited on
Commit
130da5a
·
verified ·
1 Parent(s): 2a09a7b

Add H2O, C2, N2 and Cr2 data.

Browse files
Files changed (10) hide show
  1. C2H4O_24_38.FCIDUMP.gz → C2H4O_sto_3g_24_38.FCIDUMP.gz +0 -0
  2. C2_12_56.FCIDUMP.gz → C2_cc_pvdz_12_56.FCIDUMP.gz +0 -0
  3. FCIDUMP.json +11 -7
  4. H2O_10_48.FCIDUMP.gz → H2O_cc_pvdz_10_48.FCIDUMP.gz +0 -0
  5. H2O_10_116.FCIDUMP.gz → H2O_cc_pvtz_10_116.FCIDUMP.gz +0 -0
  6. N2_14_56.FCIDUMP.gz → N2_cc_pvdz_14_56.FCIDUMP.gz +0 -0
  7. ya_C2_cc_pvdz_12_56.FCIDUMP.gz +3 -0
  8. ya_Cr2_ahlrichs_vdz_48_84.FCIDUMP.gz +3 -0
  9. ya_H2O_cc_pvdz_10_48.FCIDUMP.gz +3 -0
  10. ya_N2_cc_pvdz_14_56.FCIDUMP.gz +3 -0
C2H4O_24_38.FCIDUMP.gz → C2H4O_sto_3g_24_38.FCIDUMP.gz RENAMED
File without changes
C2_12_56.FCIDUMP.gz → C2_cc_pvdz_12_56.FCIDUMP.gz RENAMED
File without changes
FCIDUMP.json CHANGED
@@ -1,12 +1,16 @@
1
  {
2
- "C2_12_56": -75.7319583,
3
- "C2H4O_24_38": -151.1230123257,
4
  "C6H6_30_216": -231.5860191,
 
 
 
 
 
5
  "Fe2S2_30_40": -116.6056091,
6
- "Fe4S4_54_72": -327.239637,
 
7
  "FeMoCo_54_108": null,
8
- "H2O_10_48": -76.2417175576,
9
- "H2O_10_116": -76.33766416831094,
10
- "N2_14_56": -109.2800316377,
11
- "Pcluster_114_146": -17492.218127
12
  }
 
1
  {
 
 
2
  "C6H6_30_216": -231.5860191,
3
+ "C2H4O_sto_3g_24_38": -151.1235697155,
4
+ "C2_cc_pvdz_12_56": -75.7319604,
5
+ "N2_cc_pvdz_14_56": -109.282173,
6
+ "H2O_cc_pvdz_10_48": -76.2439135369,
7
+ "H2O_cc_pvtz_10_116": -76.33766416831092,
8
  "Fe2S2_30_40": -116.6056091,
9
+ "Fe4S4_54_72": -327.2396369,
10
+ "Pcluster_114_146": -17492.21813,
11
  "FeMoCo_54_108": null,
12
+ "ya_H2O_cc_pvdz_10_48": -76.2418601,
13
+ "ya_C2_cc_pvdz_12_56": -75.7319604,
14
+ "ya_N2_cc_pvdz_14_56": -109.2821727,
15
+ "ya_Cr2_ahlrichs_vdz_48_84": -2086.443565
16
  }
H2O_10_48.FCIDUMP.gz → H2O_cc_pvdz_10_48.FCIDUMP.gz RENAMED
File without changes
H2O_10_116.FCIDUMP.gz → H2O_cc_pvtz_10_116.FCIDUMP.gz RENAMED
File without changes
N2_14_56.FCIDUMP.gz → 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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+ oid sha256:0394c80a8381ba7c1791a12a5f7835688024ccfca007e27eb190874512fb6035
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+ size 328712
ya_Cr2_ahlrichs_vdz_48_84.FCIDUMP.gz ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:9e06293c1c9d6d4a87154f1ae96a59c2881462540ba89dad2b5efd648a5513fe
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+ size 1430927
ya_H2O_cc_pvdz_10_48.FCIDUMP.gz ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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ya_N2_cc_pvdz_14_56.FCIDUMP.gz ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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+ version https://git-lfs.github.com/spec/v1
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