Plattenspieler DFT - optimierte Strukturen: Unterschied zwischen den Versionen

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Aktuelle Version vom 31. März 2010, 10:42 Uhr

optimierte Strukturen zum Download als zip-File

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<item><text>R=C6H5/ph-ps-py-PBETZVP/22-trans-t-u.xyz</text><script>load "http://134.245.135.211/mediawiki_upload/ps-py/opt/R=C6H5/ph-ps-py-PBETZVP/22-trans-t-u.xyz"</script></item> <item><text>R=C6H5/ph-ps-py-PBESVP/21-cis-t-u.xyz</text><script>load "http://134.245.135.211/mediawiki_upload/ps-py/opt/R=C6H5/ph-ps-py-PBESVP/21-cis-t-u.xyz"</script></item> <item><text>R=C6H5/ph-ps-py-PBESVP/20-cis-t-k.xyz</text><script>load "http://134.245.135.211/mediawiki_upload/ps-py/opt/R=C6H5/ph-ps-py-PBESVP/20-cis-t-k.xyz"</script></item> <item><text>R=C6H5/ph-ps-py-PBESVP/29-trans-s-u.xyz</text><script>load "http://134.245.135.211/mediawiki_upload/ps-py/opt/R=C6H5/ph-ps-py-PBESVP/29-trans-s-u.xyz"</script></item> <item><text>R=C6H5/ph-ps-py-PBESVP/27-cis-s-u.xyz</text><script>load "http://134.245.135.211/mediawiki_upload/ps-py/opt/R=C6H5/ph-ps-py-PBESVP/27-cis-s-u.xyz"</script></item> <item><text>R=C6H5/ph-ps-py-PBESVP/25-cis-s-k.xyz</text><script>load "http://134.245.135.211/mediawiki_upload/ps-py/opt/R=C6H5/ph-ps-py-PBESVP/25-cis-s-k.xyz"</script></item> <item><text>R=C6H5/ph-ps-py-PBESVP/28-trans-s-u.xyz</text><script>load "http://134.245.135.211/mediawiki_upload/ps-py/opt/R=C6H5/ph-ps-py-PBESVP/28-trans-s-u.xyz"</script></item> <item><text>R=C6H5/ph-ps-py-PBESVP/22-trans-t-u.xyz</text><script>load "http://134.245.135.211/mediawiki_upload/ps-py/opt/R=C6H5/ph-ps-py-PBESVP/22-trans-t-u.xyz"</script></item> <item><text>R=C6F5/pf-ps-py-PBETZVP/21-cis-t-u.xyz</text><script>load "http://134.245.135.211/mediawiki_upload/ps-py/opt/R=C6F5/pf-ps-py-PBETZVP/21-cis-t-u.xyz"</script></item> <item><text>R=C6F5/pf-ps-py-PBETZVP/20-cis-t-k.xyz</text><script>load "http://134.245.135.211/mediawiki_upload/ps-py/opt/R=C6F5/pf-ps-py-PBETZVP/20-cis-t-k.xyz"</script></item> <item><text>R=C6F5/pf-ps-py-PBETZVP/29-trans-s-u.xyz</text><script>load "http://134.245.135.211/mediawiki_upload/ps-py/opt/R=C6F5/pf-ps-py-PBETZVP/29-trans-s-u.xyz"</script></item> <item><text>R=C6F5/pf-ps-py-PBETZVP/27-cis-s-u.xyz</text><script>load "http://134.245.135.211/mediawiki_upload/ps-py/opt/R=C6F5/pf-ps-py-PBETZVP/27-cis-s-u.xyz"</script></item> <item><text>R=C6F5/pf-ps-py-PBETZVP/25-cis-s-k.xyz</text><script>load "http://134.245.135.211/mediawiki_upload/ps-py/opt/R=C6F5/pf-ps-py-PBETZVP/25-cis-s-k.xyz"</script></item> <item><text>R=C6F5/pf-ps-py-PBETZVP/28-trans-s-u.xyz</text><script>load "http://134.245.135.211/mediawiki_upload/ps-py/opt/R=C6F5/pf-ps-py-PBETZVP/28-trans-s-u.xyz"</script></item> <item><text>R=C6F5/pf-ps-py-PBETZVP/22-trans-t-u.xyz</text><script>load "http://134.245.135.211/mediawiki_upload/ps-py/opt/R=C6F5/pf-ps-py-PBETZVP/22-trans-t-u.xyz"</script></item> <item><text>R=C6F5/pf-ps-py-PBESVP/21-cis-t-u.xyz</text><script>load "http://134.245.135.211/mediawiki_upload/ps-py/opt/R=C6F5/pf-ps-py-PBESVP/21-cis-t-u.xyz"</script></item> <item><text>R=C6F5/pf-ps-py-PBESVP/20-cis-t-k.xyz</text><script>load "http://134.245.135.211/mediawiki_upload/ps-py/opt/R=C6F5/pf-ps-py-PBESVP/20-cis-t-k.xyz"</script></item> <item><text>R=C6F5/pf-ps-py-PBESVP/29-trans-s-u.xyz</text><script>load "http://134.245.135.211/mediawiki_upload/ps-py/opt/R=C6F5/pf-ps-py-PBESVP/29-trans-s-u.xyz"</script></item> <item><text>R=C6F5/pf-ps-py-PBESVP/27-cis-s-u.xyz</text><script>load "http://134.245.135.211/mediawiki_upload/ps-py/opt/R=C6F5/pf-ps-py-PBESVP/27-cis-s-u.xyz"</script></item> <item><text>R=C6F5/pf-ps-py-PBESVP/25-cis-s-k.xyz</text><script>load "http://134.245.135.211/mediawiki_upload/ps-py/opt/R=C6F5/pf-ps-py-PBESVP/25-cis-s-k.xyz"</script></item> <item><text>R=C6F5/pf-ps-py-PBESVP/28-trans-s-u.xyz</text><script>load "http://134.245.135.211/mediawiki_upload/ps-py/opt/R=C6F5/pf-ps-py-PBESVP/28-trans-s-u.xyz"</script></item> <item><text>R=C6F5/pf-ps-py-PBESVP/22-trans-t-u.xyz</text><script>load "http://134.245.135.211/mediawiki_upload/ps-py/opt/R=C6F5/pf-ps-py-PBESVP/22-trans-t-u.xyz"</script></item> <item><text>R=C6F5/pf-ps-py-BPTZVP/21-cis-t-u.xyz</text><script>load "http://134.245.135.211/mediawiki_upload/ps-py/opt/R=C6F5/pf-ps-py-BPTZVP/21-cis-t-u.xyz"</script></item> <item><text>R=C6F5/pf-ps-py-BPTZVP/20-cis-t-k.xyz</text><script>load "http://134.245.135.211/mediawiki_upload/ps-py/opt/R=C6F5/pf-ps-py-BPTZVP/20-cis-t-k.xyz"</script></item> <item><text>R=C6F5/pf-ps-py-BPTZVP/29-trans-s-u.xyz</text><script>load "http://134.245.135.211/mediawiki_upload/ps-py/opt/R=C6F5/pf-ps-py-BPTZVP/29-trans-s-u.xyz"</script></item> <item><text>R=C6F5/pf-ps-py-BPTZVP/27-cis-s-u.xyz</text><script>load "http://134.245.135.211/mediawiki_upload/ps-py/opt/R=C6F5/pf-ps-py-BPTZVP/27-cis-s-u.xyz"</script></item> <item><text>R=C6F5/pf-ps-py-BPTZVP/25-cis-s-k.xyz</text><script>load "http://134.245.135.211/mediawiki_upload/ps-py/opt/R=C6F5/pf-ps-py-BPTZVP/25-cis-s-k.xyz"</script></item> <item><text>R=C6F5/pf-ps-py-BPTZVP/28-trans-s-u.xyz</text><script>load "http://134.245.135.211/mediawiki_upload/ps-py/opt/R=C6F5/pf-ps-py-BPTZVP/28-trans-s-u.xyz"</script></item> <item><text>R=C6F5/pf-ps-py-BPTZVP/22-trans-t-u.xyz</text><script>load "http://134.245.135.211/mediawiki_upload/ps-py/opt/R=C6F5/pf-ps-py-BPTZVP/22-trans-t-u.xyz"</script></item> <item><text>R=C6F5/pf-ps-py-BPSVP/21-cis-t-u.xyz</text><script>load "http://134.245.135.211/mediawiki_upload/ps-py/opt/R=C6F5/pf-ps-py-BPSVP/21-cis-t-u.xyz"</script></item> <item><text>R=C6F5/pf-ps-py-BPSVP/20-cis-t-k.xyz</text><script>load "http://134.245.135.211/mediawiki_upload/ps-py/opt/R=C6F5/pf-ps-py-BPSVP/20-cis-t-k.xyz"</script></item> <item><text>R=C6F5/pf-ps-py-BPSVP/29-trans-s-u.xyz</text><script>load "http://134.245.135.211/mediawiki_upload/ps-py/opt/R=C6F5/pf-ps-py-BPSVP/29-trans-s-u.xyz"</script></item> <item><text>R=C6F5/pf-ps-py-BPSVP/27-cis-s-u.xyz</text><script>load "http://134.245.135.211/mediawiki_upload/ps-py/opt/R=C6F5/pf-ps-py-BPSVP/27-cis-s-u.xyz"</script></item> 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