Exploring Chemistry 3rd edition

Molecules, videos, input files & additional information

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latest updates & news

  • Conformational Searching with CONFLEX
  • More About Conformational Averaging
  • Locating the Energy in CASSCF Output
  • Updated Results Table for Exercise 4.14
  • Typographical Errors

random molecules

  • acetate anion
    acetate anion
  • arsenic dioxide
    arsenic dioxide
  • n-methyl-2-nitrovinyl_amine
    n-methyl-(2-nitrovinyl) amine
  • ferrocene
    ferrocene
  • nitrogen molecule
    nitrogen molecule
Conical Intersections

Conical Intersections

Posted by waldo on 17 Nov 2015

Excited States

Excited States

Posted by waldo on 17 Nov 2015

Theoretical Background

Theoretical Background

Posted by waldo on 16 Nov 2015

PES Scan: Changing Spin State

PES Scan: Changing Spin State

Posted by waldo on 16 Nov 2015

Approximations

Approximations

Posted by waldo on 16 Nov 2015

Wide Range of Elements

Wide Range of Elements

Posted by aeleen on 16 Nov 2015

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3D Volumetric Results

17 Nov 2015 by aeleen

3D Volumetric Results

Visualize property differences as surfaces.

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Franck-Condon Analysis

17 Nov 2015 by waldo

Franck-Condon Analysis

Model fluorescence & emission.

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Chem. in Interstellar Space

16 Nov 2015 by waldo

Chem. in Interstellar Space

Spectroscopy aids in interpreting astronomical objects.

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PDB Structures & ONIOM

16 Nov 2015 by waldo

PDB Structures & ONIOM

Detailed tutorial on creating Gaussian input from PDB files.

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Chapter 3
Chapter 4
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Chapter 6
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Chapter 9
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