nmr

Table of Contents

program.header
nuclear.coordinates
nucleus

Table 1. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source ADF log
idnmr
nameNMR module
pattern\s+\*\s+\|\s+N\sM\sR\s+\|\s+\*.*
endPattern\s*N\s+M\s+R\s+E\s+X\s+I\s+T\s*
endPattern2~
offset-10
endOffset1
repeat*
xml:basenmr/nmr.xml


Comment. 


 *******************************************************************************
 *                                                                             *
 *  -------------------------------------                                      *
 *   Amsterdam Density Functional  (ADF)         2009.01   September 29th, 2009*
 *  -------------------------------------                                      *
 *                                               Build 200912192153            *
 *                                                                             *
 *                                                                             *
 *                              =================                              *
 *                              |               |                              *
 *                              |     N M R     |                              *
 *                              |               |                              *
 *                              =================                              *
 *                                                                             *
 *                                                                             *
 *   Online information and documentation:  http://www.scm.com                 *
 *   E-mail:  support@scm.com   info@scm.com                                   *
 *                                                                             *
 *   Scientific publications using ADF results must be properly referenced     *
 *   See the User Manuals (or the web site) for recommended citations          *
 *   The terms and conditions of the End User License Agreement apply to       *
 *   the use of ADF, http://www.scm.com/Sales/LicAgreement.html                *
 *                                                                             *
 *************************  pentium64_linux / hpmpi  ***************************
 
 NMR 2009.01  RunTime: Sep20-2011 16:34:49
 
...
               NUCLEAR COORDINATES (ANGSTROMS):
                 --------------------------------

                 C  (  1):       4.7284      2.1304      0.0000
                 O  (  2):       3.3981      2.6699      0.0000
                 O  (  3):       1.6678     -2.3615      2.9062
...


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