Add glycine proton-transfer MEP DFT dataset

orca_wb97x_631gd_glycine_pt_mep_73/README.md

@@ -0,0 +1,24 @@
+# ORCA wB97X-D3/6-31G(d) Glycine Proton-Transfer MEP
+
+This folder contains 73 ORCA analytical Hessian calculations along a
+73-frame minimum-energy path for glycine intramolecular proton transfer.
+
+- Source reaction: Transition1x `test` split, `sample_id=5`, `rxn1961`
+- Formula: `C2H5NO2`
+- Method: wB97X-D3
+- Basis: 6-31G(d)
+- ORCA version: 6.1.1
+- ORCA route: `! wB97X-D3 6-31G(d) TightSCF EnGrad Freq`
+- Path coordinate: `xi`; scan descriptors are `q_nh = d(N4,H9)` and
+  `q_oh = d(O3,H9)`
+- Geometry files: `xyz/*.xyz` in Angstrom
+- Targets: `h5/glycine_pt_mep_73.h5`
+- Diagnostics: `diagnostics/orca_vib_summary.csv`
+- Raw ORCA files: `raw/orca_outputs.tar.gz` containing `.out`, `.hess`,
+  `.engrad`, and `.inp` files
+
+The HDF5 file uses atomic units for model targets:
+`coordinates_bohr`, `energy_hartree`, `gradient_hartree_per_bohr`,
+`forces_hartree_per_bohr`, and `hessian_hartree_per_bohr2`.
+The MEP coordinates are stored as `frame_id`, `xi`, `q_nh_angstrom`, and
+`q_oh_angstrom`. See `metadata.csv` for the per-frame mapping.

orca_wb97x_631gd_glycine_pt_mep_73/diagnostics/orca_energies.csv

@@ -0,0 +1,74 @@
+grid_id,frame_id,split,sample_id,formula,rxn,q_nh,q_oh,xi,xyz_path,orca_input_path,orca_output_path,orca_output_exists,orca_terminated_normally,orca_scf_converged,orca_n_final_energy_lines,orca_energy_hartree,orca_energy_relative_hartree,orca_energy_relative_kcalmol
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+{
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+  "orca_route": "! wB97X-D3 6-31G(d) TightSCF EnGrad Freq",
+  "rxn": "rxn1961",
+  "sample_id": 5,
+  "split": "test",
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+}

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orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0004_xi_-1.4692_qNH_1.006_qOH_2.475.xyz

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orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0005_xi_-1.4583_qNH_1.006_qOH_2.464.xyz

@@ -0,0 +1,12 @@
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orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0006_xi_-1.4479_qNH_1.005_qOH_2.453.xyz

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orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0007_xi_-1.4377_qNH_1.005_qOH_2.443.xyz

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orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0008_xi_-1.4275_qNH_1.005_qOH_2.432.xyz

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orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0009_xi_-1.4003_qNH_1.005_qOH_2.405.xyz

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orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0010_xi_-1.3735_qNH_1.005_qOH_2.379.xyz

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orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0011_xi_-1.3474_qNH_1.005_qOH_2.353.xyz

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orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0012_xi_-1.3217_qNH_1.005_qOH_2.327.xyz

@@ -0,0 +1,12 @@
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orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0013_xi_-1.2966_qNH_1.005_qOH_2.302.xyz

@@ -0,0 +1,12 @@
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orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0014_xi_-1.2720_qNH_1.005_qOH_2.277.xyz

@@ -0,0 +1,12 @@
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orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0015_xi_-1.2480_qNH_1.005_qOH_2.253.xyz

@@ -0,0 +1,12 @@
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orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0016_xi_-1.2244_qNH_1.006_qOH_2.230.xyz

@@ -0,0 +1,12 @@
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orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0017_xi_-1.1763_qNH_1.008_qOH_2.184.xyz

@@ -0,0 +1,12 @@
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orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0018_xi_-1.1304_qNH_1.011_qOH_2.141.xyz

@@ -0,0 +1,12 @@
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orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0019_xi_-1.0864_qNH_1.013_qOH_2.100.xyz

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orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0020_xi_-1.0443_qNH_1.016_qOH_2.060.xyz

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orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0021_xi_-1.0039_qNH_1.019_qOH_2.023.xyz

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orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0022_xi_-0.9651_qNH_1.021_qOH_1.987.xyz

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orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0023_xi_-0.9279_qNH_1.024_qOH_1.952.xyz

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orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0024_xi_-0.8921_qNH_1.027_qOH_1.919.xyz

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orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0025_xi_-0.8320_qNH_1.039_qOH_1.871.xyz

@@ -0,0 +1,12 @@
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orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0026_xi_-0.7743_qNH_1.051_qOH_1.825.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=26 xi=-0.77434324 q_nh=1.05069980 q_oh=1.82504305
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orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0027_xi_-0.7189_qNH_1.063_qOH_1.782.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=27 xi=-0.71890411 q_nh=1.06295834 q_oh=1.78186245
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orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0028_xi_-0.6655_qNH_1.075_qOH_1.741.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=28 xi=-0.66550374 q_nh=1.07542880 q_oh=1.74093254
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orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0029_xi_-0.6140_qNH_1.088_qOH_1.702.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=29 xi=-0.61395667 q_nh=1.08811721 q_oh=1.70207388
+C   1.5966900644  0.1062489100 -0.0740625690
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orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0030_xi_-0.5641_qNH_1.101_qOH_1.665.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=30 xi=-0.56409168 q_nh=1.10103080 q_oh=1.66512249
+C   1.5955600610  0.1057239083 -0.0728985075
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orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0031_xi_-0.5158_qNH_1.114_qOH_1.630.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=31 xi=-0.51575098 q_nh=1.11417720 q_oh=1.62992818
+C   1.5944240185  0.1052073662 -0.0717792825
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orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0032_xi_-0.4688_qNH_1.128_qOH_1.596.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=32 xi=-0.46878988 q_nh=1.12756474 q_oh=1.59635462
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orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0033_xi_-0.4032_qNH_1.154_qOH_1.557.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=33 xi=-0.40316034 q_nh=1.15390013 q_oh=1.55706047
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orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0034_xi_-0.3376_qNH_1.180_qOH_1.518.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=34 xi=-0.33756054 q_nh=1.18036611 q_oh=1.51792665
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orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0035_xi_-0.2724_qNH_1.207_qOH_1.479.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=35 xi=-0.27241618 q_nh=1.20682698 q_oh=1.47924316
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orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0036_xi_-0.2076_qNH_1.233_qOH_1.441.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=36 xi=-0.20764930 q_nh=1.23325052 q_oh=1.44089982
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orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0037_xi_-0.1433_qNH_1.260_qOH_1.403.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=37 xi=-0.14328582 q_nh=1.25967994 q_oh=1.40296575
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orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0038_xi_-0.0792_qNH_1.286_qOH_1.365.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=38 xi=-0.07921889 q_nh=1.28618810 q_oh=1.36540699
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orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0039_xi_-0.0155_qNH_1.313_qOH_1.328.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=39 xi=-0.01553698 q_nh=1.31266033 q_oh=1.32819731
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orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0040_xi_0.0479_qNH_1.339_qOH_1.291.xyz

@@ -0,0 +1,12 @@
+10
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