acetic_acid
charge: 0
multiplicity: 1
{-111.1: 65, -113.0: 35}
shape: (5, 3)
┌────────────┬───────────┬───────────┐
│ variable   ┆ std       ┆ range     │
│ ---        ┆ ---       ┆ ---       │
│ str        ┆ f64       ┆ f64       │
╞════════════╪═══════════╪═══════════╡
│ energy     ┆ 2.0586e-7 ┆ 4.6025e-7 │
│ coord_mean ┆ 0.000817  ┆ 0.001711  │
│ coord_max  ┆ 0.002087  ┆ 0.004361  │
│ freq_mean  ┆ 0.360261  ┆ 0.756911  │
│ freq_max   ┆ 1.56744   ┆ 3.2897    │
└────────────┴───────────┴───────────┘
acetone
charge: 0
multiplicity: 1
{-98.3: 100}
shape: (5, 3)
┌────────────┬────────────┬───────────┐
│ variable   ┆ std        ┆ range     │
│ ---        ┆ ---        ┆ ---       │
│ str        ┆ f64        ┆ f64       │
╞════════════╪════════════╪═══════════╡
│ energy     ┆ 2.0041e-10 ┆ 1.2290e-9 │
│ coord_mean ┆ 2.9848e-7  ┆ 0.000002  │
│ coord_max  ┆ 8.7431e-7  ┆ 0.000005  │
│ freq_mean  ┆ 0.000102   ┆ 0.000496  │
│ freq_max   ┆ 0.00056    ┆ 0.0029    │
└────────────┴────────────┴───────────┘
benzene
charge: 0
multiplicity: 1
{368.2: 100}
shape: (5, 3)
┌────────────┬────────────┬────────────┐
│ variable   ┆ std        ┆ range      │
│ ---        ┆ ---        ┆ ---        │
│ str        ┆ f64        ┆ f64        │
╞════════════╪════════════╪════════════╡
│ energy     ┆ 1.3372e-11 ┆ 6.5000e-11 │
│ coord_mean ┆ 6.1053e-9  ┆ 2.9438e-8  │
│ coord_max  ┆ 3.3140e-8  ┆ 1.5958e-7  │
│ freq_mean  ┆ 0.000009   ┆ 0.000037   │
│ freq_max   ┆ 0.000046   ┆ 0.0001     │
└────────────┴────────────┴────────────┘
glycerol
charge: 0
multiplicity: 1
{65.1: 100}
shape: (5, 3)
┌────────────┬────────────┬───────────┐
│ variable   ┆ std        ┆ range     │
│ ---        ┆ ---        ┆ ---       │
│ str        ┆ f64        ┆ f64       │
╞════════════╪════════════╪═══════════╡
│ energy     ┆ 3.3599e-10 ┆ 1.7220e-9 │
│ coord_mean ┆ 2.2320e-7  ┆ 0.000001  │
│ coord_max  ┆ 9.5416e-7  ┆ 0.000005  │
│ freq_mean  ┆ 0.000358   ┆ 0.001842  │
│ freq_max   ┆ 0.001513   ┆ 0.0085    │
└────────────┴────────────┴───────────┘
ethylene_glycol_diacetate
charge: 0
multiplicity: 1
{31.4: 24, 31.6: 20, 31.3: 7, 31.9: 5, 31.7: 9, 31.8: 6, 30.8: 7, 31.2: 7, 31.5: 7, 31.1: 2, 32.1: 2, 32.0: 1, 30.7: 1, 30.9: 1, 30.4: 1}
shape: (5, 3)
┌────────────┬──────────┬──────────┐
│ variable   ┆ std      ┆ range    │
│ ---        ┆ ---      ┆ ---      │
│ str        ┆ f64      ┆ f64      │
╞════════════╪══════════╪══════════╡
│ energy     ┆ 0.000002 ┆ 0.000015 │
│ coord_mean ┆ 0.00233  ┆ 0.014403 │
│ coord_max  ┆ 0.009046 ┆ 0.053631 │
│ freq_mean  ┆ 0.381791 ┆ 1.964472 │
│ freq_max   ┆ 1.872759 ┆ 8.2558   │
└────────────┴──────────┴──────────┘
aspartic_acid
charge: 0
multiplicity: 1
{37.8: 5, 37.7: 7, 42.0: 1, 40.2: 3, 38.1: 5, 38.5: 4, 38.8: 6, 40.0: 2, 39.5: 1, 38.4: 6, 38.7: 4, 42.1: 2, 37.3: 6, 37.4: 2, 40.1: 2, 38.3: 6, 38.9: 3, 37.9: 3, 37.5: 2, 39.4: 2, 39.9: 2, 36.3: 1, 40.9: 1, 38.2: 5, 38.6: 1, 39.1: 2, 38.0: 1, 37.6: 1, 40.4: 2, 39.8: 1, 39.7: 1, 39.6: 3, 39.3: 1, 36.4: 2, 35.6: 1, 39.2: 1, 39.0: 2}
shape: (5, 3)
┌────────────┬──────────┬──────────┐
│ variable   ┆ std      ┆ range    │
│ ---        ┆ ---      ┆ ---      │
│ str        ┆ f64      ┆ f64      │
╞════════════╪══════════╪══════════╡
│ energy     ┆ 0.000002 ┆ 0.000013 │
│ coord_mean ┆ 0.002294 ┆ 0.013485 │
│ coord_max  ┆ 0.005624 ┆ 0.030179 │
│ freq_mean  ┆ 0.47702  ┆ 2.624431 │
│ freq_max   ┆ 1.79893  ┆ 10.8     │
└────────────┴──────────┴──────────┘
dimethylurea_dimer
charge: 0
multiplicity: 1
{-60.9: 96, -61.1: 2, -60.8: 1, -58.8: 1}
shape: (5, 3)
┌────────────┬───────────┬──────────┐
│ variable   ┆ std       ┆ range    │
│ ---        ┆ ---       ┆ ---      │
│ str        ┆ f64       ┆ f64      │
╞════════════╪═══════════╪══════════╡
│ energy     ┆ 7.5563e-7 ┆ 0.000009 │
│ coord_mean ┆ 0.00234   ┆ 0.024802 │
│ coord_max  ┆ 0.011952  ┆ 0.130862 │
│ freq_mean  ┆ 0.175327  ┆ 1.805663 │
│ freq_max   ┆ 3.022914  ┆ 32.1583  │
└────────────┴───────────┴──────────┘