## A Dataset for Probability Density Analysis Containing 30 Small Molecules and Dehydroalanine
This dataset is the supplementary material to the article
*Ab Initio Dot Structures Beyond the Lewis Picture*.
It can be processed and viewed with open-source software package [inPsights. ](https://doi.org/10.5281/zenodo.4321715)
### Overview
This dataset is structered as follows:
- `RawData` contains the raw sample and maxima data ($2.5\times 10^5$ data points) in binary (`.bin`) format
- `ProcessedData` contains the clustered maxima data in [YAML](https://yaml.org/) (`.yml`) format
- `RepresentativeMaxima` contains the clustered maxima data in [x3dom](https://www.x3dom.org/) (`.html`) format
### Molecules & Clustering Settings
| ID | Formula | Name | $d_\rm{sim} / a_0$ |
|----:|:-------------------------|:---------------------|:-------------------|
| 1 | H$-$H | dihydrogen | 0.2 |
| 2 | H$-$BH$_2$ | borane | 0.2 |
| 3 | H$-$CH$_3$ | methane | 0.2 |
| 4 | H$-$NH$_2$ | ammonia | 0.2 |
| 5 | H$-$OH | water | 0.1 |
| 6 | H$-$F | hydrogen fluoride | 0.2 |
| 7 | H$_2$B$-$BH$_2$ | diborane(4) $D_{2d}$ | 0.2 |
| 8 | H$_2$B$-$CH3 | methylborane | 0.2 |
| 9 | H$_2$B$-$NH$_2$ | borylamine | 0.35 |
| 10 | H$_2$B$-$OH | borinic acid | 0.2 |
| 11 | H$_2$B$-$F | fluoroborane | 0.2 |
| 12 | H$_3$C$-$CH$_3$ | ethane | 0.2 |
| 13 | H$_3$C$-$NH$_2$ | methanamine | 0.35 |
| 14 | H$_3$C$-$OH | methanol | 0.2 |
| 15 | H$_3$C$-$F | fluoromethane | 0.3 |
| 16 | H$_2$N$-$NH$_2$ | hydrazine | 0.2 |
| 17 | H$_2$N$-$OH | hydroxylamine | 0.4$^{*}$ |
| 18 | H$_2$N$-$F | fluoroamine | 0.2 |
| 19 | HO$-$OH | hydrogen peroxide | 0.35 |
| 20 | HO$-$F | hydroxyl fluoride | 0.35$^{*}$ |
| 21 | F$-$F | difluorine | 0.2 |
| 22 | H$_2$C$=$CH$_2$ | ethylene | 0.2 |
| 23 | H$_2$C$=$NH | methanimine | 0.2 |
| 24 | H$_2$C$=$O | formaldehyde | 0.2 |
| 25 | HN$=$NH | (E)-diimine | 0.2 |
| 26 | HN$=$O | nitroxyl | 0.2 |
| 27 | HC$\equiv$CH | acetylene | 0.3 |
| 28 | HC$\equiv$N | hydrogen cyanide | 0.2 |
| 29 | N$\equiv$N | dinitrogen | 0.15 |
| | | | |
| AcH | H$_3$C$-$COOH | acetic acid | 0.4$^{**}$ |
| DHA | H$_2$C$=$C($-$NH$_2$)$-$COOH | dehydroalanine | 0.4$^{**}$ |
$^{*}$ spin correlations $c_{ij}^\mathcal{C} < -0.999$ were rounded to -1
$^{**}$ clustered locally
