From 20cfc3ace0b553b89c219cf44ff1dc778af3e2be Mon Sep 17 00:00:00 2001
From: pregHosh <iflp1908sl@gmail.com>
Date: Mon, 20 May 2024 10:57:50 +0200
Subject: [PATCH] test catalyst info

---
 .../reaction_data_test.xlsx                   | Bin 0 -> 9853 bytes
 .../xyz/rh-l5-struc2_opt.xyz                  |  84 +++++++++++++++
 .../xyz/rh-l5-struc3_opt.xyz                  |  96 +++++++++++++++++
 .../xyz/rh-l5-struc4b_opt.xyz                 |  96 +++++++++++++++++
 .../xyz/rh-l5-struc4l_opt.xyz                 |  96 +++++++++++++++++
 .../xyz/rh-l5-struc5b_opt.xyz                 |  98 +++++++++++++++++
 .../xyz/rh-l5-struc5l_opt.xyz                 |  98 +++++++++++++++++
 .../xyz/rh-l5-struc6b_opt.xyz                 |  98 +++++++++++++++++
 .../xyz/rh-l5-struc6l_opt.xyz                 |  98 +++++++++++++++++
 .../xyz/rh-l5-struc7b_opt.xyz                 | 100 ++++++++++++++++++
 .../xyz/rh-l5-struc7l_opt.xyz                 | 100 ++++++++++++++++++
 .../xyz/rh-l5-ts34b_opt.xyz                   |  96 +++++++++++++++++
 .../xyz/rh-l5-ts34l_opt.xyz                   |  96 +++++++++++++++++
 .../xyz/rh-l5-ts56b_opt.xyz                   |  98 +++++++++++++++++
 .../xyz/rh-l5-ts56l_opt.xyz                   |  98 +++++++++++++++++
 .../xyz/rh-l5-ts67b_opt.xyz                   | 100 ++++++++++++++++++
 .../xyz/rh-l5-ts67l_opt.xyz                   | 100 ++++++++++++++++++
 .../xyz/rh-l5-ts72b_opt.xyz                   | 100 ++++++++++++++++++
 .../xyz/rh-l5-ts72l_opt.xyz                   | 100 ++++++++++++++++++
 19 files changed, 1752 insertions(+)
 create mode 100644 test_cases/hydroformyl_selectivity/reaction_data_test.xlsx
 create mode 100644 test_cases/hydroformyl_selectivity/xyz/rh-l5-struc2_opt.xyz
 create mode 100644 test_cases/hydroformyl_selectivity/xyz/rh-l5-struc3_opt.xyz
 create mode 100644 test_cases/hydroformyl_selectivity/xyz/rh-l5-struc4b_opt.xyz
 create mode 100644 test_cases/hydroformyl_selectivity/xyz/rh-l5-struc4l_opt.xyz
 create mode 100644 test_cases/hydroformyl_selectivity/xyz/rh-l5-struc5b_opt.xyz
 create mode 100644 test_cases/hydroformyl_selectivity/xyz/rh-l5-struc5l_opt.xyz
 create mode 100644 test_cases/hydroformyl_selectivity/xyz/rh-l5-struc6b_opt.xyz
 create mode 100644 test_cases/hydroformyl_selectivity/xyz/rh-l5-struc6l_opt.xyz
 create mode 100644 test_cases/hydroformyl_selectivity/xyz/rh-l5-struc7b_opt.xyz
 create mode 100644 test_cases/hydroformyl_selectivity/xyz/rh-l5-struc7l_opt.xyz
 create mode 100644 test_cases/hydroformyl_selectivity/xyz/rh-l5-ts34b_opt.xyz
 create mode 100644 test_cases/hydroformyl_selectivity/xyz/rh-l5-ts34l_opt.xyz
 create mode 100644 test_cases/hydroformyl_selectivity/xyz/rh-l5-ts56b_opt.xyz
 create mode 100644 test_cases/hydroformyl_selectivity/xyz/rh-l5-ts56l_opt.xyz
 create mode 100644 test_cases/hydroformyl_selectivity/xyz/rh-l5-ts67b_opt.xyz
 create mode 100644 test_cases/hydroformyl_selectivity/xyz/rh-l5-ts67l_opt.xyz
 create mode 100644 test_cases/hydroformyl_selectivity/xyz/rh-l5-ts72b_opt.xyz
 create mode 100644 test_cases/hydroformyl_selectivity/xyz/rh-l5-ts72l_opt.xyz

diff --git a/test_cases/hydroformyl_selectivity/reaction_data_test.xlsx b/test_cases/hydroformyl_selectivity/reaction_data_test.xlsx
new file mode 100644
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diff --git a/test_cases/hydroformyl_selectivity/xyz/rh-l5-struc2_opt.xyz b/test_cases/hydroformyl_selectivity/xyz/rh-l5-struc2_opt.xyz
new file mode 100644
index 0000000..fd498df
--- /dev/null
+++ b/test_cases/hydroformyl_selectivity/xyz/rh-l5-struc2_opt.xyz
@@ -0,0 +1,84 @@
+82
+
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diff --git a/test_cases/hydroformyl_selectivity/xyz/rh-l5-struc3_opt.xyz b/test_cases/hydroformyl_selectivity/xyz/rh-l5-struc3_opt.xyz
new file mode 100644
index 0000000..7cb9f23
--- /dev/null
+++ b/test_cases/hydroformyl_selectivity/xyz/rh-l5-struc3_opt.xyz
@@ -0,0 +1,96 @@
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diff --git a/test_cases/hydroformyl_selectivity/xyz/rh-l5-struc4b_opt.xyz b/test_cases/hydroformyl_selectivity/xyz/rh-l5-struc4b_opt.xyz
new file mode 100644
index 0000000..be46f5d
--- /dev/null
+++ b/test_cases/hydroformyl_selectivity/xyz/rh-l5-struc4b_opt.xyz
@@ -0,0 +1,96 @@
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diff --git a/test_cases/hydroformyl_selectivity/xyz/rh-l5-struc4l_opt.xyz b/test_cases/hydroformyl_selectivity/xyz/rh-l5-struc4l_opt.xyz
new file mode 100644
index 0000000..42513eb
--- /dev/null
+++ b/test_cases/hydroformyl_selectivity/xyz/rh-l5-struc4l_opt.xyz
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diff --git a/test_cases/hydroformyl_selectivity/xyz/rh-l5-struc5b_opt.xyz b/test_cases/hydroformyl_selectivity/xyz/rh-l5-struc5b_opt.xyz
new file mode 100644
index 0000000..f0bd5aa
--- /dev/null
+++ b/test_cases/hydroformyl_selectivity/xyz/rh-l5-struc5b_opt.xyz
@@ -0,0 +1,98 @@
+96
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diff --git a/test_cases/hydroformyl_selectivity/xyz/rh-l5-struc5l_opt.xyz b/test_cases/hydroformyl_selectivity/xyz/rh-l5-struc5l_opt.xyz
new file mode 100644
index 0000000..86839ef
--- /dev/null
+++ b/test_cases/hydroformyl_selectivity/xyz/rh-l5-struc5l_opt.xyz
@@ -0,0 +1,98 @@
+96
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diff --git a/test_cases/hydroformyl_selectivity/xyz/rh-l5-struc6b_opt.xyz b/test_cases/hydroformyl_selectivity/xyz/rh-l5-struc6b_opt.xyz
new file mode 100644
index 0000000..f0e7bd9
--- /dev/null
+++ b/test_cases/hydroformyl_selectivity/xyz/rh-l5-struc6b_opt.xyz
@@ -0,0 +1,98 @@
+96
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diff --git a/test_cases/hydroformyl_selectivity/xyz/rh-l5-struc6l_opt.xyz b/test_cases/hydroformyl_selectivity/xyz/rh-l5-struc6l_opt.xyz
new file mode 100644
index 0000000..557edfa
--- /dev/null
+++ b/test_cases/hydroformyl_selectivity/xyz/rh-l5-struc6l_opt.xyz
@@ -0,0 +1,98 @@
+96
+
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diff --git a/test_cases/hydroformyl_selectivity/xyz/rh-l5-struc7b_opt.xyz b/test_cases/hydroformyl_selectivity/xyz/rh-l5-struc7b_opt.xyz
new file mode 100644
index 0000000..8c51915
--- /dev/null
+++ b/test_cases/hydroformyl_selectivity/xyz/rh-l5-struc7b_opt.xyz
@@ -0,0 +1,100 @@
+98
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diff --git a/test_cases/hydroformyl_selectivity/xyz/rh-l5-struc7l_opt.xyz b/test_cases/hydroformyl_selectivity/xyz/rh-l5-struc7l_opt.xyz
new file mode 100644
index 0000000..4b7584e
--- /dev/null
+++ b/test_cases/hydroformyl_selectivity/xyz/rh-l5-struc7l_opt.xyz
@@ -0,0 +1,100 @@
+98
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diff --git a/test_cases/hydroformyl_selectivity/xyz/rh-l5-ts34b_opt.xyz b/test_cases/hydroformyl_selectivity/xyz/rh-l5-ts34b_opt.xyz
new file mode 100644
index 0000000..c360275
--- /dev/null
+++ b/test_cases/hydroformyl_selectivity/xyz/rh-l5-ts34b_opt.xyz
@@ -0,0 +1,96 @@
+94
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diff --git a/test_cases/hydroformyl_selectivity/xyz/rh-l5-ts34l_opt.xyz b/test_cases/hydroformyl_selectivity/xyz/rh-l5-ts34l_opt.xyz
new file mode 100644
index 0000000..fc1c3c1
--- /dev/null
+++ b/test_cases/hydroformyl_selectivity/xyz/rh-l5-ts34l_opt.xyz
@@ -0,0 +1,96 @@
+94
+
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diff --git a/test_cases/hydroformyl_selectivity/xyz/rh-l5-ts56b_opt.xyz b/test_cases/hydroformyl_selectivity/xyz/rh-l5-ts56b_opt.xyz
new file mode 100644
index 0000000..7bd3bc8
--- /dev/null
+++ b/test_cases/hydroformyl_selectivity/xyz/rh-l5-ts56b_opt.xyz
@@ -0,0 +1,98 @@
+96
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diff --git a/test_cases/hydroformyl_selectivity/xyz/rh-l5-ts56l_opt.xyz b/test_cases/hydroformyl_selectivity/xyz/rh-l5-ts56l_opt.xyz
new file mode 100644
index 0000000..7cd8e31
--- /dev/null
+++ b/test_cases/hydroformyl_selectivity/xyz/rh-l5-ts56l_opt.xyz
@@ -0,0 +1,98 @@
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diff --git a/test_cases/hydroformyl_selectivity/xyz/rh-l5-ts67b_opt.xyz b/test_cases/hydroformyl_selectivity/xyz/rh-l5-ts67b_opt.xyz
new file mode 100644
index 0000000..392117d
--- /dev/null
+++ b/test_cases/hydroformyl_selectivity/xyz/rh-l5-ts67b_opt.xyz
@@ -0,0 +1,100 @@
+98
+
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diff --git a/test_cases/hydroformyl_selectivity/xyz/rh-l5-ts67l_opt.xyz b/test_cases/hydroformyl_selectivity/xyz/rh-l5-ts67l_opt.xyz
new file mode 100644
index 0000000..2905f33
--- /dev/null
+++ b/test_cases/hydroformyl_selectivity/xyz/rh-l5-ts67l_opt.xyz
@@ -0,0 +1,100 @@
+98
+
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diff --git a/test_cases/hydroformyl_selectivity/xyz/rh-l5-ts72b_opt.xyz b/test_cases/hydroformyl_selectivity/xyz/rh-l5-ts72b_opt.xyz
new file mode 100644
index 0000000..9555e9b
--- /dev/null
+++ b/test_cases/hydroformyl_selectivity/xyz/rh-l5-ts72b_opt.xyz
@@ -0,0 +1,100 @@
+98
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diff --git a/test_cases/hydroformyl_selectivity/xyz/rh-l5-ts72l_opt.xyz b/test_cases/hydroformyl_selectivity/xyz/rh-l5-ts72l_opt.xyz
new file mode 100644
index 0000000..5d58939
--- /dev/null
+++ b/test_cases/hydroformyl_selectivity/xyz/rh-l5-ts72l_opt.xyz
@@ -0,0 +1,100 @@
+98
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