Add 150-frame glycine proton-transfer MEP (orca_wb97x_631gd_glycine_pt_mep_150)

orca_wb97x_631gd_glycine_pt_mep_150/README.md

@@ -0,0 +1,26 @@
+# ORCA wB97X-D3/6-31G(d) Glycine Proton-Transfer MEP (150 frames)
+
+This folder contains 150 ORCA analytical Hessian calculations along a
+150-frame minimum-energy path for glycine intramolecular proton transfer. It is
+a denser version of `orca_wb97x_631gd_glycine_pt_mep_73`, covering the same
+reaction.
+
+- 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 Grid5 FinalGrid6 Freq`
+- Path coordinate: `xi`; scan descriptors are `q_nh = d(N4,H9)` and
+  `q_oh = d(O3,H9)`. `x_along` is the native arc-length path coordinate.
+- Geometry files: `xyz/*.xyz` in Angstrom
+- Targets: `h5/glycine_pt_mep_150.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`,
+`q_oh_angstrom`, and `x_along`. See `metadata.csv` for the per-frame mapping.

orca_wb97x_631gd_glycine_pt_mep_150/diagnostics/orca_energies.csv

@@ -0,0 +1,151 @@
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orca_wb97x_631gd_glycine_pt_mep_150/xyz/path_0011_x_0.6032_qNH_0.995_qOH_1.694.xyz

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orca_wb97x_631gd_glycine_pt_mep_150/xyz/path_0012_x_0.6102_qNH_0.999_qOH_1.688.xyz

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orca_wb97x_631gd_glycine_pt_mep_150/xyz/path_0013_x_0.6172_qNH_1.004_qOH_1.682.xyz

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orca_wb97x_631gd_glycine_pt_mep_150/xyz/path_0014_x_0.6243_qNH_1.008_qOH_1.675.xyz

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orca_wb97x_631gd_glycine_pt_mep_150/xyz/path_0015_x_0.6313_qNH_1.012_qOH_1.669.xyz

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orca_wb97x_631gd_glycine_pt_mep_150/xyz/path_0016_x_0.6384_qNH_1.017_qOH_1.663.xyz

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orca_wb97x_631gd_glycine_pt_mep_150/xyz/path_0017_x_0.6454_qNH_1.021_qOH_1.657.xyz

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orca_wb97x_631gd_glycine_pt_mep_150/xyz/path_0018_x_0.6525_qNH_1.026_qOH_1.651.xyz

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orca_wb97x_631gd_glycine_pt_mep_150/xyz/path_0019_x_0.6595_qNH_1.030_qOH_1.644.xyz

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orca_wb97x_631gd_glycine_pt_mep_150/xyz/path_0020_x_0.6666_qNH_1.035_qOH_1.638.xyz

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orca_wb97x_631gd_glycine_pt_mep_150/xyz/path_0021_x_0.6736_qNH_1.039_qOH_1.632.xyz

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orca_wb97x_631gd_glycine_pt_mep_150/xyz/path_0022_x_0.6806_qNH_1.044_qOH_1.626.xyz

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orca_wb97x_631gd_glycine_pt_mep_150/xyz/path_0023_x_0.6877_qNH_1.048_qOH_1.620.xyz

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orca_wb97x_631gd_glycine_pt_mep_150/xyz/path_0024_x_0.6947_qNH_1.053_qOH_1.614.xyz

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orca_wb97x_631gd_glycine_pt_mep_150/xyz/path_0025_x_0.7018_qNH_1.058_qOH_1.608.xyz

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orca_wb97x_631gd_glycine_pt_mep_150/xyz/path_0026_x_0.7088_qNH_1.062_qOH_1.601.xyz

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orca_wb97x_631gd_glycine_pt_mep_150/xyz/path_0027_x_0.7159_qNH_1.067_qOH_1.595.xyz

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orca_wb97x_631gd_glycine_pt_mep_150/xyz/path_0028_x_0.7229_qNH_1.072_qOH_1.589.xyz

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orca_wb97x_631gd_glycine_pt_mep_150/xyz/path_0029_x_0.7300_qNH_1.077_qOH_1.583.xyz

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orca_wb97x_631gd_glycine_pt_mep_150/xyz/path_0030_x_0.7370_qNH_1.081_qOH_1.577.xyz

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orca_wb97x_631gd_glycine_pt_mep_150/xyz/path_0031_x_0.7441_qNH_1.086_qOH_1.571.xyz

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orca_wb97x_631gd_glycine_pt_mep_150/xyz/path_0032_x_0.7511_qNH_1.091_qOH_1.565.xyz

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orca_wb97x_631gd_glycine_pt_mep_150/xyz/path_0033_x_0.7581_qNH_1.096_qOH_1.559.xyz

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orca_wb97x_631gd_glycine_pt_mep_150/xyz/path_0034_x_0.7652_qNH_1.101_qOH_1.553.xyz

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orca_wb97x_631gd_glycine_pt_mep_150/xyz/path_0035_x_0.7722_qNH_1.106_qOH_1.547.xyz

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orca_wb97x_631gd_glycine_pt_mep_150/xyz/path_0036_x_0.7793_qNH_1.111_qOH_1.541.xyz

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orca_wb97x_631gd_glycine_pt_mep_150/xyz/path_0037_x_0.7863_qNH_1.116_qOH_1.534.xyz

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orca_wb97x_631gd_glycine_pt_mep_150/xyz/path_0038_x_0.7934_qNH_1.121_qOH_1.528.xyz

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orca_wb97x_631gd_glycine_pt_mep_150/xyz/path_0039_x_0.8004_qNH_1.126_qOH_1.522.xyz

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orca_wb97x_631gd_glycine_pt_mep_150/xyz/path_0040_x_0.8075_qNH_1.131_qOH_1.516.xyz

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