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karlsruhe
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DOK.ps,
GENBAS,
GENBAS.html,
K2Cl,
README,
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al,
al.html,
ar,
ar.html,
as,
as.html,
b,
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be,
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c,
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cr,
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ge,
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h.html,
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li,
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mg.html,
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scf-ecp.data,
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ti.html,
turpac,
typescript,
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This file contains the SCF/ECP data of structure of magnesium
chloride clusters described in
K.Eichkorn, U.Schneider, and R.Ahlrichs
An ab initio investigation of Structure and Energetics
of Clusters Mg(n)Cl(2n)
Selected Structural data for (larger) stable cluster isomers Mg(n)Cl(2n)
as obtained within the SCF/ECP approach.*
------------------------------------------------------------------------------
Mg12Cl24 (Ci) (1,10) 251.2; (1,16) 251.5; (1,12) 252.4; (1,11) 253.2;
(1,13) 253.6; (8,27) 223.0; (7,19) 235.5; (2,14) 236.2;
(4,22) 237.6; (5,23) 239.0; (8,22) 242.8; (7,13) 244.0;
(4,18) 244.1; (5,19) 247.6; (2,25) 250.0; (5,11) 250.2;
(2,10) 251.2; (4,6) 252.6; (8,20) 254.8; (5,21) 255.1;
(2,20) 256.1; (1,17) 258.3; (4,20) 258.9; (4,16) 261.3;
(2,13) 262.3.
Mg15C30 (Ci) (1,10) 251.3; (1,16) 250.3; (1,12) 251.8; (8,27) 223.0;
(1,11) 253.7; (1,13) 254.2; (1,17) 259.3; (3,12) 253.0;
(3,11) 253.2; (3,21) 256.1; (2,14) 236.2; (2,25) 250.2;
(2,10) 250.9; (4,22) 237.9; (4,10) 252.9; (5,23) 239.6;
(5,19) 248.2; (5,11) 250.2; (6,12) 250.9; (6,16) 256.3;
(6,24) 261.4; (7,13) 243.7; (8,20) 254.8; (6,18) 240.3;
(6,29) 242.2; (8,14) 244.1.
Mg20C40 (Ci) (1,10) 250.6; (1,16) 251.6; (1,12) 251.8; (8,27) 223.0;
(1,11) 252.5; (1,13) 253.4; (1,17) 260.2; (3,12) 252.2;
(3,11) 251.5; (3,21) 256.2; (2,14) 237.4; (2,25) 245.0;
(2,10) 252.3; (4,22) 237.7; (4,10) 252.8; (5,23) 254.6;
(5,19) 255.2; (5,11) 250.6; (6,12) 250.3; (6,16) 257.7;
(6,24) 261.9; (7,13) 255.2; (8,20) 254.3; (6,18) 239.3;
(6,29) 243.9; (8,14) 243.0;(47,54) 239.3; (47,23)249.2;
(47,52)248.4; (46,19)243.9.
------------------------------------------------------------------------------
* Notation: (1,5) 219.1 denotes d(Mg1-Cl5)=219.1 pm; (1,3,2) 87.3 denotes
<(Mg1Cl3Mg2)=87.3 deg.
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