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NWChem/contrib/baker_ts
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Theresa Windus 399a2dd501 Add the examples from Baker's 1996 J. Comp. Chem. paper. 
These were contributed by Huub van Dam.
2005-08-16 18:49:07 +00:00
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acrolein.nw Add the examples from Baker's 1996 J. Comp. Chem. paper. 2005-08-16 18:49:07 +00:00
betaformyloxyethyl.nw Add the examples from Baker's 1996 J. Comp. Chem. paper. 2005-08-16 18:49:07 +00:00
bicyclobutane_1.nw Add the examples from Baker's 1996 J. Comp. Chem. paper. 2005-08-16 18:49:07 +00:00
bicyclobutane_2.nw Add the examples from Baker's 1996 J. Comp. Chem. paper. 2005-08-16 18:49:07 +00:00
claisen.nw Add the examples from Baker's 1996 J. Comp. Chem. paper. 2005-08-16 18:49:07 +00:00
cyclopropyl.nw Add the examples from Baker's 1996 J. Comp. Chem. paper. 2005-08-16 18:49:07 +00:00
h2+c2h4_c2h6.nw Add the examples from Baker's 1996 J. Comp. Chem. paper. 2005-08-16 18:49:07 +00:00
h2+co_h2co.nw Add the examples from Baker's 1996 J. Comp. Chem. paper. 2005-08-16 18:49:07 +00:00
h2c2n4_2hcn+n2.nw Add the examples from Baker's 1996 J. Comp. Chem. paper. 2005-08-16 18:49:07 +00:00
h2cc_hcch.nw Add the examples from Baker's 1996 J. Comp. Chem. paper. 2005-08-16 18:49:07 +00:00
h2cchoh_h3ccho.nw Add the examples from Baker's 1996 J. Comp. Chem. paper. 2005-08-16 18:49:07 +00:00
h2cnh_hcnh2.nw Add the examples from Baker's 1996 J. Comp. Chem. paper. 2005-08-16 18:49:07 +00:00
h2po4_h2o+po3.nw Add the examples from Baker's 1996 J. Comp. Chem. paper. 2005-08-16 18:49:07 +00:00
h3co_h2coh.nw Add the examples from Baker's 1996 J. Comp. Chem. paper. 2005-08-16 18:49:07 +00:00
hcn+h2_h2cnh.nw Add the examples from Baker's 1996 J. Comp. Chem. paper. 2005-08-16 18:49:07 +00:00
hcn_cnh.nw Add the examples from Baker's 1996 J. Comp. Chem. paper. 2005-08-16 18:49:07 +00:00
hcnh2_hcn+h2.nw Add the examples from Baker's 1996 J. Comp. Chem. paper. 2005-08-16 18:49:07 +00:00
hcocl_hcl+co.nw Add the examples from Baker's 1996 J. Comp. Chem. paper. 2005-08-16 18:49:07 +00:00
hconh3_nh4+co.nw Add the examples from Baker's 1996 J. Comp. Chem. paper. 2005-08-16 18:49:07 +00:00
hconhoh_hcohnho.nw Add the examples from Baker's 1996 J. Comp. Chem. paper. 2005-08-16 18:49:07 +00:00
hf+c2h4_c2h5f.nw Add the examples from Baker's 1996 J. Comp. Chem. paper. 2005-08-16 18:49:07 +00:00
hnccs_hcn+cs.nw Add the examples from Baker's 1996 J. Comp. Chem. paper. 2005-08-16 18:49:07 +00:00
parent-diels-alder.nw Add the examples from Baker's 1996 J. Comp. Chem. paper. 2005-08-16 18:49:07 +00:00
README Add the examples from Baker's 1996 J. Comp. Chem. paper. 2005-08-16 18:49:07 +00:00
rot_butadiene.nw Add the examples from Baker's 1996 J. Comp. Chem. paper. 2005-08-16 18:49:07 +00:00
silylene.nw Add the examples from Baker's 1996 J. Comp. Chem. paper. 2005-08-16 18:49:07 +00:00

README 

These are input files that correspond to the examples in the paper:

  Jon Baker, Fora Chan,
  "The location of transition states:
   A comparison of Cartesian, Z-Matrix, and Natural Internal Coordinates",
  J.Comp.Chem. 17 (1996) 888-904.

These files were contributed by:

Huub van Dam
CCLRC Daresbury Laboratory
Keckwick Lane
Warrington, Cheshire UK
WA4 4AD 
h.j.j.van_dam@dl.ac.uk
+44 1925 603933