elements {bio3d} | R Documentation

## Periodic Table of the Elements

### Description

This data set gives various information on chemical elements.

### Usage

    elements

### Format

A data frame containing for each chemical element the following information.

`num`

  atomic number

`symb`

  elemental symbol

`areneg`

  Allred and Rochow electronegativity (0.0 if unknown)

`rcov`

  covalent radii (in Angstrom) (1.6 if unknown)

`rbo`

  "bond order" radii

`rvdw`

  van der Waals radii (in Angstrom) (2.0 if unknown)

`maxbnd`

  maximum bond valence (6 if unknown)

`mass`

  IUPAC recommended atomic masses (in amu)

`elneg`

  Pauling electronegativity (0.0 if unknown)

`ionization`

  ionization potential (in eV) (0.0 if unknown)

`elaffinity`

  electron affinity (in eV) (0.0 if unknown)

`red`

  red value for visualization

`green`

  green value for visualization

`blue`

  blue value for visualization

`name`

  element name

### Source

Open Babel (2.3.1) file: element.txt

Created from the Blue Obelisk Cheminformatics Data Repository
Direct Source: http://www.blueobelisk.org/
http://www.blueobelisk.org/repos/blueobelisk/elements.xml includes furhter bibliographic citation information

- Allred and Rochow Electronegativity from http://www.hull.ac.uk/chemistry/electroneg.php?type=Allred-Rochow
- Covalent radii from http://dx.doi.org/10.1039/b801115j
- Van der Waals radii from http://dx.doi.org/10.1021/jp8111556

### Examples

    data(elements)
    elements

    # Get the mass of some elements
    symb <- c("C","O","H")
    elements[match(symb,elements[,"symb"]),"mass"]

    # Get the van der Waals radii of some elements
    symb <- c("C","O","H")
    elements[match(symb,elements[,"symb"]),"rvdw"]

[Package bio3d version 2.3-4 Index]