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orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/README.md

@@ -0,0 +1,24 @@
+# ORCA wB97X/6-31G(d) Glycine Proton-Transfer Scan
+
+This folder contains 1285 ORCA analytical Hessian calculations for a 2D scan of
+glycine intramolecular proton transfer.
+
+- Source reaction: Transition1x `test` split, `sample_id=5`, `rxn1961`
+- Formula: `C2H5NO2`
+- Method: wB97X
+- Basis: 6-31G(d)
+- ORCA version: 6.1.1
+- Scan coordinates: `q_nh = d(N4,H9)` and `q_oh = d(O3,H9)`
+- Geometry construction: heavy atoms fixed at the Transition1x TS geometry;
+  the transferring H atom is moved to satisfy the two scan distances.
+- Geometry files: `xyz/*.xyz` in Angstrom
+- Targets: `h5/glycine_pt_scan.h5`
+- Raw ORCA outputs: `raw/orca_outputs.tar.gz`; Hessian outputs and `.hess`
+  files come from the analytical-frequency runs, and `.engrad` files come from
+  matching gradient-only ORCA runs.
+
+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 scan coordinates are stored as `q_nh_angstrom` and `q_oh_angstrom`.
+See `metadata.csv` for the per-geometry mapping.

orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/h5/glycine_pt_scan.h5

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+version https://git-lfs.github.com/spec/v1
+oid sha256:d622e0004f0550f17a8f95f0c1bb454d7507f0219da7d176bf1cf6cf0bd297c4
+size 9314723

orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/raw/orca_outputs.tar.gz

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+version https://git-lfs.github.com/spec/v1
+oid sha256:904b1d80b006f1b8e8637726399d8a5d2933dad56423efdbbbbe2b2aab01a840
+size 244228533

orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/scan_metadata.json

@@ -0,0 +1,93 @@
+{
+  "charge": 0,
+  "checkpoint": "ckpt/hip_v2.ckpt",
+  "formula": "C2H5NO2",
+  "h_atom": 9,
+  "hessian_method": "predict",
+  "model_label": "hip_v2",
+  "multiplicity": 1,
+  "n_atom": 4,
+  "n_grid_requested": 36,
+  "n_grid_written": 1285,
+  "o_atom": 3,
+  "orca_route": "! wB97X-D3 6-31G(d) TightSCF Grid5 FinalGrid6 EnGrad Freq",
+  "q_nh_values": [
+    1.0,
+    1.0371428571,
+    1.0742857143,
+    1.1114285714,
+    1.1485714286,
+    1.1857142857,
+    1.2228571429,
+    1.26,
+    1.2971428571,
+    1.3342857143,
+    1.3714285714,
+    1.4085714286,
+    1.4457142857,
+    1.4828571429,
+    1.52,
+    1.5571428571,
+    1.5942857143,
+    1.6314285714,
+    1.6685714286,
+    1.7057142857,
+    1.7428571429,
+    1.78,
+    1.8171428571,
+    1.8542857143,
+    1.8914285714,
+    1.9285714286,
+    1.9657142857,
+    2.0028571429,
+    2.04,
+    2.0771428571,
+    2.1142857143,
+    2.1514285714,
+    2.1885714286,
+    2.2257142857,
+    2.2628571429,
+    2.3
+  ],
+  "q_oh_values": [
+    0.95,
+    0.9957142857,
+    1.0414285714,
+    1.0871428571,
+    1.1328571429,
+    1.1785714286,
+    1.2242857143,
+    1.27,
+    1.3157142857,
+    1.3614285714,
+    1.4071428571,
+    1.4528571429,
+    1.4985714286,
+    1.5442857143,
+    1.59,
+    1.6357142857,
+    1.6814285714,
+    1.7271428571,
+    1.7728571429,
+    1.8185714286,
+    1.8642857143,
+    1.91,
+    1.9557142857,
+    2.0014285714,
+    2.0471428571,
+    2.0928571429,
+    2.1385714286,
+    2.1842857143,
+    2.23,
+    2.2757142857,
+    2.3214285714,
+    2.3671428571,
+    2.4128571429,
+    2.4585714286,
+    2.5042857143,
+    2.55
+  ],
+  "rxn": "rxn1961",
+  "sample_id": 5,
+  "split": "test"
+}

orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/summary.json

@@ -0,0 +1,45 @@
+{
+  "dataset": "orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285",
+  "num_samples": 1285,
+  "atom_counts": {
+    "min": 10,
+    "max": 10
+  },
+  "source": {
+    "transition1x_split": "test",
+    "transition1x_sample_id": 5,
+    "rxn": "rxn1961",
+    "formula": "C2H5NO2"
+  },
+  "method": "wB97X",
+  "basis": "6-31G(d)",
+  "orca_version": "6.1.1",
+  "scan_coordinates": {
+    "q_nh_angstrom": {
+      "atoms": [
+        4,
+        9
+      ],
+      "description": "N4-H9 distance"
+    },
+    "q_oh_angstrom": {
+      "atoms": [
+        3,
+        9
+      ],
+      "description": "O3-H9 distance"
+    }
+  },
+  "h5_datasets": [
+    "atomic_numbers",
+    "symbols",
+    "coordinates_bohr",
+    "energy_hartree",
+    "gradient_hartree_per_bohr",
+    "forces_hartree_per_bohr",
+    "hessian_hartree_per_bohr2",
+    "q_nh_angstrom",
+    "q_oh_angstrom",
+    "grid_id"
+  ]
+}

orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0000_qNH_1.000_qOH_1.133.xyz

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+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=1.132857
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+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.5105313847 -0.2671303883  0.4896733136

orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0001_qNH_1.000_qOH_1.179.xyz

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+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=1.178571
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+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.6072661219 -0.2883756433  0.5296780854

orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0002_qNH_1.000_qOH_1.224.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=1.224286
+C   1.5929032564  0.0982637107 -0.0609577000
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+O  -0.6719602346 -0.5038117766  1.2136523724
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+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.6828951346 -0.3019548324  0.5532434439

orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0003_qNH_1.000_qOH_1.270.xyz

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+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=1.270000
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
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+O  -0.6719602346 -0.5038117766  1.2136523724
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+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.7491041520 -0.3118549253  0.5688162465

orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0004_qNH_1.000_qOH_1.316.xyz

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+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=1.315714
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
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+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.8097323239 -0.3193858160  0.5791716108

orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0005_qNH_1.000_qOH_1.361.xyz

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+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=1.361429
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+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.8665942543 -0.3251665732  0.5856211223

orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0006_qNH_1.000_qOH_1.407.xyz

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+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=1.407143
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orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0007_qNH_1.000_qOH_1.453.xyz

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+H  -1.9726937784 -0.3327314112  0.5894587631

orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0008_qNH_1.000_qOH_1.499.xyz

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orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0009_qNH_1.000_qOH_1.544.xyz

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orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0010_qNH_1.000_qOH_1.590.xyz

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orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0011_qNH_1.000_qOH_1.636.xyz

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orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0012_qNH_1.000_qOH_1.681.xyz

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orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0013_qNH_1.000_qOH_1.727.xyz

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orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0014_qNH_1.000_qOH_1.773.xyz

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orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0015_qNH_1.000_qOH_1.819.xyz

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orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0016_qNH_1.000_qOH_1.864.xyz

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orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0017_qNH_1.000_qOH_1.910.xyz

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orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0018_qNH_1.000_qOH_1.956.xyz

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orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0019_qNH_1.000_qOH_2.001.xyz

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orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0020_qNH_1.000_qOH_2.047.xyz

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orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0021_qNH_1.000_qOH_2.093.xyz

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orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0022_qNH_1.000_qOH_2.139.xyz

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orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0023_qNH_1.000_qOH_2.184.xyz

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orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0024_qNH_1.000_qOH_2.230.xyz

@@ -0,0 +1,12 @@
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orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0025_qNH_1.000_qOH_2.276.xyz

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orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0026_qNH_1.000_qOH_2.321.xyz

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orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0027_qNH_1.000_qOH_2.367.xyz

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orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0028_qNH_1.000_qOH_2.413.xyz

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orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0029_qNH_1.000_qOH_2.459.xyz

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orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0030_qNH_1.000_qOH_2.504.xyz

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orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0031_qNH_1.000_qOH_2.550.xyz

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orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0032_qNH_1.037_qOH_1.087.xyz

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orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0033_qNH_1.037_qOH_1.133.xyz

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orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0034_qNH_1.037_qOH_1.179.xyz

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orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0035_qNH_1.037_qOH_1.224.xyz

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orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0036_qNH_1.037_qOH_1.270.xyz

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orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0037_qNH_1.037_qOH_1.316.xyz

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orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0038_qNH_1.037_qOH_1.361.xyz

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+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.8871481843 -0.3405997511  0.6219025030

orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0039_qNH_1.037_qOH_1.407.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=1.407143
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.9396122725 -0.3444149040  0.6239896943

orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0040_qNH_1.037_qOH_1.453.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=1.452857
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.9903497305 -0.3471758375  0.6236453684

orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0041_qNH_1.037_qOH_1.499.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=1.498571
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.0396642440 -0.3489861443  0.6210890493

orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0042_qNH_1.037_qOH_1.544.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=1.544286
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.0877689889 -0.3499185870  0.6164748746

orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0043_qNH_1.037_qOH_1.590.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=1.590000
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.1348165532 -0.3500252003  0.6099130831