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1 Parent(s): cb96877

Remove coarse glycine proton-transfer scan

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  1. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/README.md +0 -22
  2. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/h5/glycine_pt_scan.h5 +0 -3
  3. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/metadata.csv +0 -81
  4. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/raw/orca_outputs.tar.gz +0 -3
  5. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/scan_metadata.json +0 -80
  6. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/summary.json +0 -45
  7. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0000_qNH_1.000_qOH_1.150.xyz +0 -12
  8. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0001_qNH_1.000_qOH_1.350.xyz +0 -12
  9. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0002_qNH_1.000_qOH_1.550.xyz +0 -12
  10. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0003_qNH_1.000_qOH_1.750.xyz +0 -12
  11. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0004_qNH_1.000_qOH_1.950.xyz +0 -12
  12. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0005_qNH_1.000_qOH_2.150.xyz +0 -12
  13. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0006_qNH_1.000_qOH_2.350.xyz +0 -12
  14. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0007_qNH_1.000_qOH_2.550.xyz +0 -12
  15. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0008_qNH_1.163_qOH_0.950.xyz +0 -12
  16. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0009_qNH_1.163_qOH_1.150.xyz +0 -12
  17. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0010_qNH_1.163_qOH_1.350.xyz +0 -12
  18. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0011_qNH_1.163_qOH_1.550.xyz +0 -12
  19. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0012_qNH_1.163_qOH_1.750.xyz +0 -12
  20. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0013_qNH_1.163_qOH_1.950.xyz +0 -12
  21. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0014_qNH_1.163_qOH_2.150.xyz +0 -12
  22. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0015_qNH_1.163_qOH_2.350.xyz +0 -12
  23. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0016_qNH_1.163_qOH_2.550.xyz +0 -12
  24. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0017_qNH_1.325_qOH_0.950.xyz +0 -12
  25. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0018_qNH_1.325_qOH_1.150.xyz +0 -12
  26. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0019_qNH_1.325_qOH_1.350.xyz +0 -12
  27. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0020_qNH_1.325_qOH_1.550.xyz +0 -12
  28. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0021_qNH_1.325_qOH_1.750.xyz +0 -12
  29. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0022_qNH_1.325_qOH_1.950.xyz +0 -12
  30. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0023_qNH_1.325_qOH_2.150.xyz +0 -12
  31. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0024_qNH_1.325_qOH_2.350.xyz +0 -12
  32. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0025_qNH_1.325_qOH_2.550.xyz +0 -12
  33. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0026_qNH_1.487_qOH_0.950.xyz +0 -12
  34. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0027_qNH_1.487_qOH_1.150.xyz +0 -12
  35. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0028_qNH_1.487_qOH_1.350.xyz +0 -12
  36. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0029_qNH_1.487_qOH_1.550.xyz +0 -12
  37. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0030_qNH_1.487_qOH_1.750.xyz +0 -12
  38. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0031_qNH_1.487_qOH_1.950.xyz +0 -12
  39. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0032_qNH_1.487_qOH_2.150.xyz +0 -12
  40. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0033_qNH_1.487_qOH_2.350.xyz +0 -12
  41. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0034_qNH_1.487_qOH_2.550.xyz +0 -12
  42. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0035_qNH_1.650_qOH_0.950.xyz +0 -12
  43. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0036_qNH_1.650_qOH_1.150.xyz +0 -12
  44. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0037_qNH_1.650_qOH_1.350.xyz +0 -12
  45. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0038_qNH_1.650_qOH_1.550.xyz +0 -12
  46. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0039_qNH_1.650_qOH_1.750.xyz +0 -12
  47. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0040_qNH_1.650_qOH_1.950.xyz +0 -12
  48. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0041_qNH_1.650_qOH_2.150.xyz +0 -12
  49. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0042_qNH_1.650_qOH_2.350.xyz +0 -12
  50. orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0043_qNH_1.650_qOH_2.550.xyz +0 -12
orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/README.md DELETED
@@ -1,22 +0,0 @@
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- # ORCA wB97X/6-31G(d) Glycine Proton-Transfer Scan
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-
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- This folder contains 80 ORCA analytical Hessian calculations for a 2D scan of
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- glycine intramolecular proton transfer.
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-
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- - Source reaction: Transition1x `test` split, `sample_id=5`, `rxn1961`
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- - Formula: `C2H5NO2`
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- - Method: wB97X
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- - Basis: 6-31G(d)
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- - ORCA version: 6.1.1
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- - Scan coordinates: `q_nh = d(N4,H9)` and `q_oh = d(O3,H9)`
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- - Geometry construction: heavy atoms fixed at the Transition1x TS geometry;
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- the transferring H atom is moved to satisfy the two scan distances.
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- - Geometry files: `xyz/*.xyz` in Angstrom
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- - Targets: `h5/glycine_pt_scan.h5`
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- - Raw ORCA outputs: `raw/orca_outputs.tar.gz`
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-
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- The HDF5 file uses atomic units for model targets:
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- `coordinates_bohr`, `energy_hartree`, `gradient_hartree_per_bohr`,
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- `forces_hartree_per_bohr`, and `hessian_hartree_per_bohr2`.
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- The scan coordinates are stored as `q_nh_angstrom` and `q_oh_angstrom`.
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- See `metadata.csv` for the per-geometry mapping.
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/h5/glycine_pt_scan.h5 DELETED
@@ -1,3 +0,0 @@
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- version https://git-lfs.github.com/spec/v1
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- oid sha256:20af1a1c1b0d034c57a586ff1735a1e13556779829f5185aca41490fb5bbd2f8
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- size 579444
 
 
 
 
orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/metadata.csv DELETED
@@ -1,81 +0,0 @@
1
- name,job_id,atoms,source_path,source_format,charge,multiplicity,method,basis,energy_units,forces_units,hessian_units,q_nh_angstrom,q_oh_angstrom,energy_hartree,energy_relative_kcalmol,xyz_path,h5_path,h5_index,orca_output,terminated_normally,scf_converged
2
- glycine_pt_scan/grid_0000,grid_0000,10,runs/glycine_pt_scan/xyz/grid_0000_qNH_1.000_qOH_1.150.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.0,1.15,-284.123803794527,132.61552514702544,xyz/grid_0000_qNH_1.000_qOH_1.150.xyz,h5/glycine_pt_scan.h5,0,raw/orca_outputs.tar.gz:orca_outputs/grid_0000_qNH_1.000_qOH_1.150.out,True,True
3
- glycine_pt_scan/grid_0001,grid_0001,10,runs/glycine_pt_scan/xyz/grid_0001_qNH_1.000_qOH_1.350.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.0,1.35,-284.247650095243,54.90079812790253,xyz/grid_0001_qNH_1.000_qOH_1.350.xyz,h5/glycine_pt_scan.h5,1,raw/orca_outputs.tar.gz:orca_outputs/grid_0001_qNH_1.000_qOH_1.350.out,True,True
4
- glycine_pt_scan/grid_0002,grid_0002,10,runs/glycine_pt_scan/xyz/grid_0002_qNH_1.000_qOH_1.550.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.0,1.5499999999999998,-284.291404087147,27.444753682824647,xyz/grid_0002_qNH_1.000_qOH_1.550.xyz,h5/glycine_pt_scan.h5,2,raw/orca_outputs.tar.gz:orca_outputs/grid_0002_qNH_1.000_qOH_1.550.out,True,True
5
- glycine_pt_scan/grid_0003,grid_0003,10,runs/glycine_pt_scan/xyz/grid_0003_qNH_1.000_qOH_1.750.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.0,1.75,-284.316379130924,11.772677099171649,xyz/grid_0003_qNH_1.000_qOH_1.750.xyz,h5/glycine_pt_scan.h5,3,raw/orca_outputs.tar.gz:orca_outputs/grid_0003_qNH_1.000_qOH_1.750.out,True,True
6
- glycine_pt_scan/grid_0004,grid_0004,10,runs/glycine_pt_scan/xyz/grid_0004_qNH_1.000_qOH_1.950.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.0,1.95,-284.330437711185,2.950784794399991,xyz/grid_0004_qNH_1.000_qOH_1.950.xyz,h5/glycine_pt_scan.h5,4,raw/orca_outputs.tar.gz:orca_outputs/grid_0004_qNH_1.000_qOH_1.950.out,True,True
7
- glycine_pt_scan/grid_0005,grid_0005,10,runs/glycine_pt_scan/xyz/grid_0005_qNH_1.000_qOH_2.150.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.0,2.15,-284.335140086076,0.0,xyz/grid_0005_qNH_1.000_qOH_2.150.xyz,h5/glycine_pt_scan.h5,5,raw/orca_outputs.tar.gz:orca_outputs/grid_0005_qNH_1.000_qOH_2.150.out,True,True
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- glycine_pt_scan/grid_0006,grid_0006,10,runs/glycine_pt_scan/xyz/grid_0006_qNH_1.000_qOH_2.350.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.0,2.35,-284.329796982668,3.3528480091141764,xyz/grid_0006_qNH_1.000_qOH_2.350.xyz,h5/glycine_pt_scan.h5,6,raw/orca_outputs.tar.gz:orca_outputs/grid_0006_qNH_1.000_qOH_2.350.out,True,True
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- glycine_pt_scan/grid_0007,grid_0007,10,runs/glycine_pt_scan/xyz/grid_0007_qNH_1.000_qOH_2.550.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.0,2.55,-284.311905003505,14.580234442496192,xyz/grid_0007_qNH_1.000_qOH_2.550.xyz,h5/glycine_pt_scan.h5,7,raw/orca_outputs.tar.gz:orca_outputs/grid_0007_qNH_1.000_qOH_2.550.out,True,True
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- glycine_pt_scan/grid_0008,grid_0008,10,runs/glycine_pt_scan/xyz/grid_0008_qNH_1.163_qOH_0.950.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.1625,0.95,-284.038161163263,186.3570876434881,xyz/grid_0008_qNH_1.163_qOH_0.950.xyz,h5/glycine_pt_scan.h5,8,raw/orca_outputs.tar.gz:orca_outputs/grid_0008_qNH_1.163_qOH_0.950.out,True,True
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- glycine_pt_scan/grid_0009,grid_0009,10,runs/glycine_pt_scan/xyz/grid_0009_qNH_1.163_qOH_1.150.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.1625,1.15,-284.239435527,60.055517525190034,xyz/grid_0009_qNH_1.163_qOH_1.150.xyz,h5/glycine_pt_scan.h5,9,raw/orca_outputs.tar.gz:orca_outputs/grid_0009_qNH_1.163_qOH_1.150.out,True,True
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- glycine_pt_scan/grid_0010,grid_0010,10,runs/glycine_pt_scan/xyz/grid_0010_qNH_1.163_qOH_1.350.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.1625,1.35,-284.276085790433,37.05712999639364,xyz/grid_0010_qNH_1.163_qOH_1.350.xyz,h5/glycine_pt_scan.h5,10,raw/orca_outputs.tar.gz:orca_outputs/grid_0010_qNH_1.163_qOH_1.350.out,True,True
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- glycine_pt_scan/grid_0011,grid_0011,10,runs/glycine_pt_scan/xyz/grid_0011_qNH_1.163_qOH_1.550.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.1625,1.5499999999999998,-284.293861492377,25.902708619531115,xyz/grid_0011_qNH_1.163_qOH_1.550.xyz,h5/glycine_pt_scan.h5,11,raw/orca_outputs.tar.gz:orca_outputs/grid_0011_qNH_1.163_qOH_1.550.out,True,True
14
- glycine_pt_scan/grid_0012,grid_0012,10,runs/glycine_pt_scan/xyz/grid_0012_qNH_1.163_qOH_1.750.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.1625,1.75,-284.306093873419,18.226773626099952,xyz/grid_0012_qNH_1.163_qOH_1.750.xyz,h5/glycine_pt_scan.h5,12,raw/orca_outputs.tar.gz:orca_outputs/grid_0012_qNH_1.163_qOH_1.750.out,True,True
15
- glycine_pt_scan/grid_0013,grid_0013,10,runs/glycine_pt_scan/xyz/grid_0013_qNH_1.163_qOH_1.950.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.1625,1.95,-284.314398925283,13.015274899379015,xyz/grid_0013_qNH_1.163_qOH_1.950.xyz,h5/glycine_pt_scan.h5,13,raw/orca_outputs.tar.gz:orca_outputs/grid_0013_qNH_1.163_qOH_1.950.out,True,True
16
- glycine_pt_scan/grid_0014,grid_0014,10,runs/glycine_pt_scan/xyz/grid_0014_qNH_1.163_qOH_2.150.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.1625,2.15,-284.318081826987,10.704219188310582,xyz/grid_0014_qNH_1.163_qOH_2.150.xyz,h5/glycine_pt_scan.h5,14,raw/orca_outputs.tar.gz:orca_outputs/grid_0014_qNH_1.163_qOH_2.150.out,True,True
17
- glycine_pt_scan/grid_0015,grid_0015,10,runs/glycine_pt_scan/xyz/grid_0015_qNH_1.163_qOH_2.350.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.1625,2.35,-284.315710569679,12.192205614353874,xyz/grid_0015_qNH_1.163_qOH_2.350.xyz,h5/glycine_pt_scan.h5,15,raw/orca_outputs.tar.gz:orca_outputs/grid_0015_qNH_1.163_qOH_2.350.out,True,True
18
- glycine_pt_scan/grid_0016,grid_0016,10,runs/glycine_pt_scan/xyz/grid_0016_qNH_1.163_qOH_2.550.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.1625,2.55,-284.305221595726,18.7741361424288,xyz/grid_0016_qNH_1.163_qOH_2.550.xyz,h5/glycine_pt_scan.h5,16,raw/orca_outputs.tar.gz:orca_outputs/grid_0016_qNH_1.163_qOH_2.550.out,True,True
19
- glycine_pt_scan/grid_0017,grid_0017,10,runs/glycine_pt_scan/xyz/grid_0017_qNH_1.325_qOH_0.950.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.325,0.95,-284.227357200113,67.63478207687372,xyz/grid_0017_qNH_1.325_qOH_0.950.xyz,h5/glycine_pt_scan.h5,17,raw/orca_outputs.tar.gz:orca_outputs/grid_0017_qNH_1.325_qOH_0.950.out,True,True
20
- glycine_pt_scan/grid_0018,grid_0018,10,runs/glycine_pt_scan/xyz/grid_0018_qNH_1.325_qOH_1.150.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.325,1.15,-284.271858304806,39.70991727852503,xyz/grid_0018_qNH_1.325_qOH_1.150.xyz,h5/glycine_pt_scan.h5,18,raw/orca_outputs.tar.gz:orca_outputs/grid_0018_qNH_1.325_qOH_1.150.out,True,True
21
- glycine_pt_scan/grid_0019,grid_0019,10,runs/glycine_pt_scan/xyz/grid_0019_qNH_1.325_qOH_1.350.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.325,1.35,-284.276849844437,36.577678870248455,xyz/grid_0019_qNH_1.325_qOH_1.350.xyz,h5/glycine_pt_scan.h5,19,raw/orca_outputs.tar.gz:orca_outputs/grid_0019_qNH_1.325_qOH_1.350.out,True,True
22
- glycine_pt_scan/grid_0020,grid_0020,10,runs/glycine_pt_scan/xyz/grid_0020_qNH_1.325_qOH_1.550.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.325,1.5499999999999998,-284.276952810878,36.513066452995616,xyz/grid_0020_qNH_1.325_qOH_1.550.xyz,h5/glycine_pt_scan.h5,20,raw/orca_outputs.tar.gz:orca_outputs/grid_0020_qNH_1.325_qOH_1.550.out,True,True
23
- glycine_pt_scan/grid_0021,grid_0021,10,runs/glycine_pt_scan/xyz/grid_0021_qNH_1.325_qOH_1.750.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.325,1.75,-284.278494307544,35.545762690945445,xyz/grid_0021_qNH_1.325_qOH_1.750.xyz,h5/glycine_pt_scan.h5,21,raw/orca_outputs.tar.gz:orca_outputs/grid_0021_qNH_1.325_qOH_1.750.out,True,True
24
- glycine_pt_scan/grid_0022,grid_0022,10,runs/glycine_pt_scan/xyz/grid_0022_qNH_1.325_qOH_1.950.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.325,1.95,-284.281151566956,33.87830723504618,xyz/grid_0022_qNH_1.325_qOH_1.950.xyz,h5/glycine_pt_scan.h5,22,raw/orca_outputs.tar.gz:orca_outputs/grid_0022_qNH_1.325_qOH_1.950.out,True,True
25
- glycine_pt_scan/grid_0023,grid_0023,10,runs/glycine_pt_scan/xyz/grid_0023_qNH_1.325_qOH_2.150.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.325,2.15,-284.283062377758,32.67925535378618,xyz/grid_0023_qNH_1.325_qOH_2.150.xyz,h5/glycine_pt_scan.h5,23,raw/orca_outputs.tar.gz:orca_outputs/grid_0023_qNH_1.325_qOH_2.150.out,True,True
26
- glycine_pt_scan/grid_0024,grid_0024,10,runs/glycine_pt_scan/xyz/grid_0024_qNH_1.325_qOH_2.350.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.325,2.35,-284.282145220619,33.254780147646414,xyz/grid_0024_qNH_1.325_qOH_2.350.xyz,h5/glycine_pt_scan.h5,24,raw/orca_outputs.tar.gz:orca_outputs/grid_0024_qNH_1.325_qOH_2.350.out,True,True
27
- glycine_pt_scan/grid_0025,grid_0025,10,runs/glycine_pt_scan/xyz/grid_0025_qNH_1.325_qOH_2.550.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.325,2.55,-284.276264036409,36.94527895776769,xyz/grid_0025_qNH_1.325_qOH_2.550.xyz,h5/glycine_pt_scan.h5,25,raw/orca_outputs.tar.gz:orca_outputs/grid_0025_qNH_1.325_qOH_2.550.out,True,True
28
- glycine_pt_scan/grid_0026,grid_0026,10,runs/glycine_pt_scan/xyz/grid_0026_qNH_1.487_qOH_0.950.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.4874999999999998,0.95,-284.273239114312,38.843446231736834,xyz/grid_0026_qNH_1.487_qOH_0.950.xyz,h5/glycine_pt_scan.h5,26,raw/orca_outputs.tar.gz:orca_outputs/grid_0026_qNH_1.487_qOH_0.950.out,True,True
29
- glycine_pt_scan/grid_0027,grid_0027,10,runs/glycine_pt_scan/xyz/grid_0027_qNH_1.487_qOH_1.150.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.4874999999999998,1.15,-284.283674715189,32.29500781451718,xyz/grid_0027_qNH_1.487_qOH_1.150.xyz,h5/glycine_pt_scan.h5,27,raw/orca_outputs.tar.gz:orca_outputs/grid_0027_qNH_1.487_qOH_1.150.out,True,True
30
- glycine_pt_scan/grid_0028,grid_0028,10,runs/glycine_pt_scan/xyz/grid_0028_qNH_1.487_qOH_1.350.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.4874999999999998,1.35,-284.269675994928,41.07933740219726,xyz/grid_0028_qNH_1.487_qOH_1.350.xyz,h5/glycine_pt_scan.h5,28,raw/orca_outputs.tar.gz:orca_outputs/grid_0028_qNH_1.487_qOH_1.350.out,True,True
31
- glycine_pt_scan/grid_0029,grid_0029,10,runs/glycine_pt_scan/xyz/grid_0029_qNH_1.487_qOH_1.550.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.4874999999999998,1.5499999999999998,-284.256347291348,49.44322517477665,xyz/grid_0029_qNH_1.487_qOH_1.550.xyz,h5/glycine_pt_scan.h5,29,raw/orca_outputs.tar.gz:orca_outputs/grid_0029_qNH_1.487_qOH_1.550.out,True,True
32
- glycine_pt_scan/grid_0030,grid_0030,10,runs/glycine_pt_scan/xyz/grid_0030_qNH_1.487_qOH_1.750.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.4874999999999998,1.75,-284.248421117549,54.41697432620604,xyz/grid_0030_qNH_1.487_qOH_1.750.xyz,h5/glycine_pt_scan.h5,30,raw/orca_outputs.tar.gz:orca_outputs/grid_0030_qNH_1.487_qOH_1.750.out,True,True
33
- glycine_pt_scan/grid_0031,grid_0031,10,runs/glycine_pt_scan/xyz/grid_0031_qNH_1.487_qOH_1.950.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.4874999999999998,1.95,-284.24517025384,56.45692210229458,xyz/grid_0031_qNH_1.487_qOH_1.950.xyz,h5/glycine_pt_scan.h5,31,raw/orca_outputs.tar.gz:orca_outputs/grid_0031_qNH_1.487_qOH_1.950.out,True,True
34
- glycine_pt_scan/grid_0032,grid_0032,10,runs/glycine_pt_scan/xyz/grid_0032_qNH_1.487_qOH_2.150.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.4874999999999998,2.15,-284.244471588057,56.89534150027232,xyz/grid_0032_qNH_1.487_qOH_2.150.xyz,h5/glycine_pt_scan.h5,32,raw/orca_outputs.tar.gz:orca_outputs/grid_0032_qNH_1.487_qOH_2.150.out,True,True
35
- glycine_pt_scan/grid_0033,grid_0033,10,runs/glycine_pt_scan/xyz/grid_0033_qNH_1.487_qOH_2.350.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.4874999999999998,2.35,-284.243800289643,57.31658761495956,xyz/grid_0033_qNH_1.487_qOH_2.350.xyz,h5/glycine_pt_scan.h5,33,raw/orca_outputs.tar.gz:orca_outputs/grid_0033_qNH_1.487_qOH_2.350.out,True,True
36
- glycine_pt_scan/grid_0034,grid_0034,10,runs/glycine_pt_scan/xyz/grid_0034_qNH_1.487_qOH_2.550.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.4874999999999998,2.55,-284.240706039215,59.25825907344421,xyz/grid_0034_qNH_1.487_qOH_2.550.xyz,h5/glycine_pt_scan.h5,34,raw/orca_outputs.tar.gz:orca_outputs/grid_0034_qNH_1.487_qOH_2.550.out,True,True
37
- glycine_pt_scan/grid_0035,grid_0035,10,runs/glycine_pt_scan/xyz/grid_0035_qNH_1.650_qOH_0.950.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.65,0.95,-284.294024653969,25.800323174749884,xyz/grid_0035_qNH_1.650_qOH_0.950.xyz,h5/glycine_pt_scan.h5,35,raw/orca_outputs.tar.gz:orca_outputs/grid_0035_qNH_1.650_qOH_0.950.out,True,True
38
- glycine_pt_scan/grid_0036,grid_0036,10,runs/glycine_pt_scan/xyz/grid_0036_qNH_1.650_qOH_1.150.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.65,1.15,-284.287670335474,29.78771823119316,xyz/grid_0036_qNH_1.650_qOH_1.150.xyz,h5/glycine_pt_scan.h5,36,raw/orca_outputs.tar.gz:orca_outputs/grid_0036_qNH_1.650_qOH_1.150.out,True,True
39
- glycine_pt_scan/grid_0037,grid_0037,10,runs/glycine_pt_scan/xyz/grid_0037_qNH_1.650_qOH_1.350.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.65,1.35,-284.2611629624,46.421345965961,xyz/grid_0037_qNH_1.650_qOH_1.350.xyz,h5/glycine_pt_scan.h5,37,raw/orca_outputs.tar.gz:orca_outputs/grid_0037_qNH_1.650_qOH_1.350.out,True,True
40
- glycine_pt_scan/grid_0038,grid_0038,10,runs/glycine_pt_scan/xyz/grid_0038_qNH_1.650_qOH_1.550.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.65,1.5499999999999998,-284.237601396664,61.20645168759442,xyz/grid_0038_qNH_1.650_qOH_1.550.xyz,h5/glycine_pt_scan.h5,38,raw/orca_outputs.tar.gz:orca_outputs/grid_0038_qNH_1.650_qOH_1.550.out,True,True
41
- glycine_pt_scan/grid_0039,grid_0039,10,runs/glycine_pt_scan/xyz/grid_0039_qNH_1.650_qOH_1.750.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.65,1.75,-284.22152612644,71.2938360502692,xyz/grid_0039_qNH_1.650_qOH_1.750.xyz,h5/glycine_pt_scan.h5,39,raw/orca_outputs.tar.gz:orca_outputs/grid_0039_qNH_1.650_qOH_1.750.out,True,True
42
- glycine_pt_scan/grid_0040,grid_0040,10,runs/glycine_pt_scan/xyz/grid_0040_qNH_1.650_qOH_1.950.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.65,1.95,-284.212325515268,77.06730672728386,xyz/grid_0040_qNH_1.650_qOH_1.950.xyz,h5/glycine_pt_scan.h5,40,raw/orca_outputs.tar.gz:orca_outputs/grid_0040_qNH_1.650_qOH_1.950.out,True,True
43
- glycine_pt_scan/grid_0041,grid_0041,10,runs/glycine_pt_scan/xyz/grid_0041_qNH_1.650_qOH_2.150.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.65,2.15,-284.208168787776,79.67569260934289,xyz/grid_0041_qNH_1.650_qOH_2.150.xyz,h5/glycine_pt_scan.h5,41,raw/orca_outputs.tar.gz:orca_outputs/grid_0041_qNH_1.650_qOH_2.150.out,True,True
44
- glycine_pt_scan/grid_0042,grid_0042,10,runs/glycine_pt_scan/xyz/grid_0042_qNH_1.650_qOH_2.350.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.65,2.35,-284.20665948215,80.6227961888381,xyz/grid_0042_qNH_1.650_qOH_2.350.xyz,h5/glycine_pt_scan.h5,42,raw/orca_outputs.tar.gz:orca_outputs/grid_0042_qNH_1.650_qOH_2.350.out,True,True
45
- glycine_pt_scan/grid_0043,grid_0043,10,runs/glycine_pt_scan/xyz/grid_0043_qNH_1.650_qOH_2.550.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.65,2.55,-284.205067796914,81.62159375402327,xyz/grid_0043_qNH_1.650_qOH_2.550.xyz,h5/glycine_pt_scan.h5,43,raw/orca_outputs.tar.gz:orca_outputs/grid_0043_qNH_1.650_qOH_2.550.out,True,True
46
- glycine_pt_scan/grid_0044,grid_0044,10,runs/glycine_pt_scan/xyz/grid_0044_qNH_1.812_qOH_0.950.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.8125,0.95,-284.302879939825,20.24354740514016,xyz/grid_0044_qNH_1.812_qOH_0.950.xyz,h5/glycine_pt_scan.h5,44,raw/orca_outputs.tar.gz:orca_outputs/grid_0044_qNH_1.812_qOH_0.950.out,True,True
47
- glycine_pt_scan/grid_0045,grid_0045,10,runs/glycine_pt_scan/xyz/grid_0045_qNH_1.812_qOH_1.150.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.8125,1.15,-284.2876239647,29.81681633118661,xyz/grid_0045_qNH_1.812_qOH_1.150.xyz,h5/glycine_pt_scan.h5,45,raw/orca_outputs.tar.gz:orca_outputs/grid_0045_qNH_1.812_qOH_1.150.out,True,True
48
- glycine_pt_scan/grid_0046,grid_0046,10,runs/glycine_pt_scan/xyz/grid_0046_qNH_1.812_qOH_1.350.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.8125,1.35,-284.253107510923,51.47621808515613,xyz/grid_0046_qNH_1.812_qOH_1.350.xyz,h5/glycine_pt_scan.h5,46,raw/orca_outputs.tar.gz:orca_outputs/grid_0046_qNH_1.812_qOH_1.350.out,True,True
49
- glycine_pt_scan/grid_0047,grid_0047,10,runs/glycine_pt_scan/xyz/grid_0047_qNH_1.812_qOH_1.550.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.8125,1.5499999999999998,-284.221999375877,70.99686754499078,xyz/grid_0047_qNH_1.812_qOH_1.550.xyz,h5/glycine_pt_scan.h5,47,raw/orca_outputs.tar.gz:orca_outputs/grid_0047_qNH_1.812_qOH_1.550.out,True,True
50
- glycine_pt_scan/grid_0048,grid_0048,10,runs/glycine_pt_scan/xyz/grid_0048_qNH_1.812_qOH_1.750.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.8125,1.75,-284.199304108608,85.23836277125064,xyz/grid_0048_qNH_1.812_qOH_1.750.xyz,h5/glycine_pt_scan.h5,48,raw/orca_outputs.tar.gz:orca_outputs/grid_0048_qNH_1.812_qOH_1.750.out,True,True
51
- glycine_pt_scan/grid_0049,grid_0049,10,runs/glycine_pt_scan/xyz/grid_0049_qNH_1.812_qOH_1.950.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.8125,1.95,-284.18462130594,94.45196055026088,xyz/grid_0049_qNH_1.812_qOH_1.950.xyz,h5/glycine_pt_scan.h5,49,raw/orca_outputs.tar.gz:orca_outputs/grid_0049_qNH_1.812_qOH_1.950.out,True,True
52
- glycine_pt_scan/grid_0050,grid_0050,10,runs/glycine_pt_scan/xyz/grid_0050_qNH_1.812_qOH_2.150.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.8125,2.15,-284.176435271878,99.58877447866575,xyz/grid_0050_qNH_1.812_qOH_2.150.xyz,h5/glycine_pt_scan.h5,50,raw/orca_outputs.tar.gz:orca_outputs/grid_0050_qNH_1.812_qOH_2.150.out,True,True
53
- glycine_pt_scan/grid_0051,grid_0051,10,runs/glycine_pt_scan/xyz/grid_0051_qNH_1.812_qOH_2.350.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.8125,2.35,-284.173010477606,101.73786533085118,xyz/grid_0051_qNH_1.812_qOH_2.350.xyz,h5/glycine_pt_scan.h5,51,raw/orca_outputs.tar.gz:orca_outputs/grid_0051_qNH_1.812_qOH_2.350.out,True,True
54
- glycine_pt_scan/grid_0052,grid_0052,10,runs/glycine_pt_scan/xyz/grid_0052_qNH_1.812_qOH_2.550.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.8125,2.55,-284.171868145804,102.45468935904924,xyz/grid_0052_qNH_1.812_qOH_2.550.xyz,h5/glycine_pt_scan.h5,52,raw/orca_outputs.tar.gz:orca_outputs/grid_0052_qNH_1.812_qOH_2.550.out,True,True
55
- glycine_pt_scan/grid_0053,grid_0053,10,runs/glycine_pt_scan/xyz/grid_0053_qNH_1.975_qOH_0.950.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.975,0.95,-284.30417684029,19.42973007653084,xyz/grid_0053_qNH_1.975_qOH_0.950.xyz,h5/glycine_pt_scan.h5,53,raw/orca_outputs.tar.gz:orca_outputs/grid_0053_qNH_1.975_qOH_0.950.out,True,True
56
- glycine_pt_scan/grid_0054,grid_0054,10,runs/glycine_pt_scan/xyz/grid_0054_qNH_1.975_qOH_1.150.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.975,1.15,-284.28471212631,31.64402250766307,xyz/grid_0054_qNH_1.975_qOH_1.150.xyz,h5/glycine_pt_scan.h5,54,raw/orca_outputs.tar.gz:orca_outputs/grid_0054_qNH_1.975_qOH_1.150.out,True,True
57
- glycine_pt_scan/grid_0055,grid_0055,10,runs/glycine_pt_scan/xyz/grid_0055_qNH_1.975_qOH_1.350.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.975,1.35,-284.245602776679,56.18550992310595,xyz/grid_0055_qNH_1.975_qOH_1.350.xyz,h5/glycine_pt_scan.h5,55,raw/orca_outputs.tar.gz:orca_outputs/grid_0055_qNH_1.975_qOH_1.350.out,True,True
58
- glycine_pt_scan/grid_0056,grid_0056,10,runs/glycine_pt_scan/xyz/grid_0056_qNH_1.975_qOH_1.550.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.975,1.5499999999999998,-284.209364338671,78.92547309609577,xyz/grid_0056_qNH_1.975_qOH_1.550.xyz,h5/glycine_pt_scan.h5,56,raw/orca_outputs.tar.gz:orca_outputs/grid_0056_qNH_1.975_qOH_1.550.out,True,True
59
- glycine_pt_scan/grid_0057,grid_0057,10,runs/glycine_pt_scan/xyz/grid_0057_qNH_1.975_qOH_1.750.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.975,1.75,-284.181572212488,96.36529557852384,xyz/grid_0057_qNH_1.975_qOH_1.750.xyz,h5/glycine_pt_scan.h5,57,raw/orca_outputs.tar.gz:orca_outputs/grid_0057_qNH_1.975_qOH_1.750.out,True,True
60
- glycine_pt_scan/grid_0058,grid_0058,10,runs/glycine_pt_scan/xyz/grid_0058_qNH_1.975_qOH_1.950.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.975,1.95,-284.16223112958,108.50200834071292,xyz/grid_0058_qNH_1.975_qOH_1.950.xyz,h5/glycine_pt_scan.h5,58,raw/orca_outputs.tar.gz:orca_outputs/grid_0058_qNH_1.975_qOH_1.950.out,True,True
61
- glycine_pt_scan/grid_0059,grid_0059,10,runs/glycine_pt_scan/xyz/grid_0059_qNH_1.975_qOH_2.150.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.975,2.15,-284.150045550507,116.14857465519091,xyz/grid_0059_qNH_1.975_qOH_2.150.xyz,h5/glycine_pt_scan.h5,59,raw/orca_outputs.tar.gz:orca_outputs/grid_0059_qNH_1.975_qOH_2.150.out,True,True
62
- glycine_pt_scan/grid_0060,grid_0060,10,runs/glycine_pt_scan/xyz/grid_0060_qNH_1.975_qOH_2.350.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.975,2.35,-284.143735900483,120.10793982286236,xyz/grid_0060_qNH_1.975_qOH_2.350.xyz,h5/glycine_pt_scan.h5,60,raw/orca_outputs.tar.gz:orca_outputs/grid_0060_qNH_1.975_qOH_2.350.out,True,True
63
- glycine_pt_scan/grid_0061,grid_0061,10,runs/glycine_pt_scan/xyz/grid_0061_qNH_1.975_qOH_2.550.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.975,2.55,-284.141997942345,121.19852501990476,xyz/grid_0061_qNH_1.975_qOH_2.550.xyz,h5/glycine_pt_scan.h5,61,raw/orca_outputs.tar.gz:orca_outputs/grid_0061_qNH_1.975_qOH_2.550.out,True,True
64
- glycine_pt_scan/grid_0062,grid_0062,10,runs/glycine_pt_scan/xyz/grid_0062_qNH_2.137_qOH_0.950.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,2.1375,0.95,-284.299898268366,22.11457449401616,xyz/grid_0062_qNH_2.137_qOH_0.950.xyz,h5/glycine_pt_scan.h5,62,raw/orca_outputs.tar.gz:orca_outputs/grid_0062_qNH_2.137_qOH_0.950.out,True,True
65
- glycine_pt_scan/grid_0063,grid_0063,10,runs/glycine_pt_scan/xyz/grid_0063_qNH_2.137_qOH_1.150.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,2.1375,1.15,-284.279285350652,35.049375646336216,xyz/grid_0063_qNH_2.137_qOH_1.150.xyz,h5/glycine_pt_scan.h5,63,raw/orca_outputs.tar.gz:orca_outputs/grid_0063_qNH_2.137_qOH_1.150.out,True,True
66
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orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0019_qNH_1.325_qOH_1.350.xyz DELETED
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orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0020_qNH_1.325_qOH_1.550.xyz DELETED
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orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0021_qNH_1.325_qOH_1.750.xyz DELETED
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orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0024_qNH_1.325_qOH_2.350.xyz DELETED
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orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0025_qNH_1.325_qOH_2.550.xyz DELETED
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orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0027_qNH_1.487_qOH_1.150.xyz DELETED
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orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0039_qNH_1.650_qOH_1.750.xyz DELETED
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