... The RADEN data bank produced at the Department of Chemistry of Moscow State University is designed as well to accumulate published information on radiative parameters of diatomic molecules, as to analyse it and recommend the more reliable values. ... electronic transition moments D ( R ); . ... dipole moments, . ... FACTUAL RECOMMENDED DATABASE contains now the ab initio and experimental electronic transition moments for more than 250 band systems which belong to more than 100 diatomic molecules. ...

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... Online Services | ... Chart of Nuclear Quadrupole Deformations. ... Electronic Chart of Deformation gives to one possibility to obtain in comfortable form (analogous to that of well-known Charts of the Nuclides) numerical information for various nuclear deformation parameters (quadrupole moment Q and quadrupole deformation parameter b 2 ) for ground states of many nuclei and contains the data from three sources: . ... 2 + ) data; . ... Chart of Nuclear Quadrupole Deformations structure. ...

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• CDFE => Online services => Chart of nucleus shape and size parameters
• CDFE => Online Services => Nucleus Ground State Parameters
• CDFE => Online Services => Calculator and Graph Engine for Atomic Nuclei

... Among the methods of theoretical investigation of coordination compounds, molecular mechanics seems to be an optimal choice. However, conventional MM force fields typically do lack metal-related force field parameters. ... Let us calculate (MM) energy gradient for experimental structures using purely organic force field with no metal-dependent terms. ... In other words, thus calculated forces give an "imprint" for the derivation of metal-dependent forces. ...

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• A Nonparametric Determination of the Internal Rotation Potential and Molecular
• Comparative Analysis of Intramolecular Parameters of Nitrocompounds:
• Molecular mechanics calculations of beta-diketonate, aqua, and

... Recommended values . Start word length . Start length of motiff for Multiple sequence alignment. ... Max N Mismatches . ... Min score . ... Gap parameter . This parameter defines gap scoring. the grater this value is the stronger gap will be panalysed . ... If inforation content of a column is less than given value the column should be not included into alignment. the grater this value is the stronger gap will be panalysed . ... Max loop . Max energy of a helix . ... cgcatagctc cacca . ...

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System parameters on Digital UNIX . ... Digital and Cray use the number of bytes as the KIND -parameter. ... LOGICAL Default byte word KIND number = 4 1 4 LOGICAL Default double quad KIND number = 4 8 16 INTEGER int15 int31 int63 KIND number = 2 4 8 digits = 15 31 63 radix = 2 2 2 range = 4 9 18 huge = 32767 2147483647 9223372036854775807 bit_size = 16 32 64 REAL single double quad KIND number = 4 8 16 digits = 24 53 113 maxexponent = 128 1024 16384 minexponent = -125 -1021 -16381 ...

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• NAG's Fortran 90
• Notation
• SunSoft

... Applications of Molecular Mechanics to Metal Complexes" . ... Molecular mechanics study of the mixed-ligand lanthanide complexes using Gillespie-Kepert model . ... Within MM-GK, the same parameters are applicable to complexes of different coordination numbers/polyhedra. ... Gillespie-Kepert model . ... Using derived computational parameters, we calculated the geometry of 39 lanthanide ion nonaaqua complexes, 6 octaaqua complexes and 18 beta- diketonate and aqua-beta-diketonate complexes. ...

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• Molecular Mechanics Calculations of beta-Diketonate, Aqua, And
• The Molecular Mechanic Approach to Coordination Compounds: Force Field Based on

The main purpose of the new MCQDPT2 code is to speed up calculations in the cases of medium to large basis sets and medium to large active spaces using resolvent fitting (aka table-driven) approach. ... In the latter cases it is recommended to use the default PC GAMESS/Firefly' MCQDPT2 code. ... P2P Parallel Mode Communication Interface, Dynamic Load Balancing, and large-scale MP2 Energy code . New MP2 gradient code documentation . PC GAMESS/Firefly' NBO code . ...

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Core information (Nucleus, Levels, Gamma transition, Decays, Data type) . ... any adopted (levels and gammas only) experimental . ... Query parameters: . Select for output . ... Levels (E, JPI, T1/2, etc.) ... Energy (keV) . ... Y D H M S MS US NS PS FS AS EV KEV MEV or Stable . ... Energy of the ?-ray (keV) . Relative photon intensity . ... Energy parameters of nucleus (B , Alpha energy, N, P separation energy) . ... Neutron separation energy (keV) . Proton separation energy (keV) . ...

9. Abstract

10. %TOPICTITLE% (17 vs. 18) - TWiki

11. Spectral and kinetic parameters of phosphorescence of triplet chlorophyll a in

12. . The . MASS . Group .