Add H2O, C2, N2 and Cr2 data.
Browse files- C2H4O_24_38.FCIDUMP.gz β C2H4O_sto_3g_24_38.FCIDUMP.gz +0 -0
- C2_12_56.FCIDUMP.gz β C2_cc_pvdz_12_56.FCIDUMP.gz +0 -0
- FCIDUMP.json +11 -7
- H2O_10_48.FCIDUMP.gz β H2O_cc_pvdz_10_48.FCIDUMP.gz +0 -0
- H2O_10_116.FCIDUMP.gz β H2O_cc_pvtz_10_116.FCIDUMP.gz +0 -0
- N2_14_56.FCIDUMP.gz β N2_cc_pvdz_14_56.FCIDUMP.gz +0 -0
- ya_C2_cc_pvdz_12_56.FCIDUMP.gz +3 -0
- ya_Cr2_ahlrichs_vdz_48_84.FCIDUMP.gz +3 -0
- ya_H2O_cc_pvdz_10_48.FCIDUMP.gz +3 -0
- ya_N2_cc_pvdz_14_56.FCIDUMP.gz +3 -0
C2H4O_24_38.FCIDUMP.gz β C2H4O_sto_3g_24_38.FCIDUMP.gz
RENAMED
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C2_12_56.FCIDUMP.gz β C2_cc_pvdz_12_56.FCIDUMP.gz
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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.
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"FeMoCo_54_108": null,
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"
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"
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"
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"
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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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5 |
+
"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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9 |
+
"Fe4S4_54_72": -327.2396369,
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10 |
+
"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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}
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H2O_10_48.FCIDUMP.gz β H2O_cc_pvdz_10_48.FCIDUMP.gz
RENAMED
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H2O_10_116.FCIDUMP.gz β H2O_cc_pvtz_10_116.FCIDUMP.gz
RENAMED
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N2_14_56.FCIDUMP.gz β N2_cc_pvdz_14_56.FCIDUMP.gz
RENAMED
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ya_C2_cc_pvdz_12_56.FCIDUMP.gz
ADDED
@@ -0,0 +1,3 @@
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version https://git-lfs.github.com/spec/v1
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oid sha256:0394c80a8381ba7c1791a12a5f7835688024ccfca007e27eb190874512fb6035
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+
size 328712
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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
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ya_H2O_cc_pvdz_10_48.FCIDUMP.gz
ADDED
@@ -0,0 +1,3 @@
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+
version https://git-lfs.github.com/spec/v1
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+
oid sha256:50b64c2764ac5a08bda2d0524d43f7f992df9c28f59d83e88c71fc32b7f3f9e5
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+
size 368896
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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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+
oid sha256:178815d1c698ae359f15b471bde0bf889325ac29fa2b77af06e4d08e2869c6b0
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+
size 267350
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