Necessity of parametrization: LiH ... HF
Results from HYDRK_S.PAS
Kimballs Parameters: Kinp = 9/8; σ1 = σ2 = 0.4
Summary 1 of computed properties:
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| LiH BeH2 BH3 CH4 Property
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R(Z) 疊 0.3026 0.2163 0.1678 0.1368 Radius of He core
R(Z-H) 疊 0.9914 0.8062 0.6815 0.5890 Radius of Z-H cloud
R(Z-L) 疊 - - - - Radius of lone pair
d(Z-H) 疊 1.5083 1.2824 1.1110 0.9780 distance Z-H
< HZH 院 - 180.0000 120.0000 109.4712 angle H-Z-H
< LZL 院 - - - - angle LoneP-Z-LoneP
kcal/mol | -279.2 -79.2 61.3 169.8 Mean Thermod.BondEn.
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Summary 2 of computed properties:
------------------------------------------------------------------------
| CH4 NH3 H2O HF Property
------------------------------------------------------------------------
R(Z) 疊 0.1368 0.1156 0.0999 0.0877 Radius of He core
R(Z-H) 疊 0.5890 0.4935 0.4272 0.3771 Radius of Z-H cloud
R(Z-L) 疊 - 0.6312 0.4849 0.3997 Radius of lone pair
d(Z-H) 疊 0.9780 0.8598 0.7687 0.6960 distance Z-H
< HZH 院 109.4712 106.2038 103.3504 - angle H-Z-H
< LZL 院 - - 121.2752 113.8955 angle LoneP-Z-LoneP
kcal/mol | 169.8 82.7 -201.4 -1306.8 Mean Thermod.BondEn.
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Schumachers Parameters (G3/6-311+G(d): params
Summary 1 of computed properties:
------------------------------------------------------------------------
| LiH BeH2 BH3 CH4 Property
------------------------------------------------------------------------
R(Z) 疊 0.2937 0.2188 0.1723 0.1402 Radius of He core
R(Z-H) 疊 1.0990 0.8411 0.7344 0.6622 Radius of Z-H cloud
R(Z-L) 疊 - - - - Radius of lone pair
d(Z-H) 疊 1.6397 1.3328 1.1909 1.0892 distance Z-H
< HZH 院 - 180.0000 120.0000 109.4712 angle H-Z-H
< LZL 院 - - - - angle LoneP-Z-LoneP
kcal/mol | 56.3 69.1 88.2 98.1 Mean Thermod.BondEn.
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Summary 2 of computed properties:
------------------------------------------------------------------------
| CH4 NH3 H2O HF Property
------------------------------------------------------------------------
R(Z) 疊 0.1402 0.1125 0.0943 0.0821 Radius of He core
R(Z-H) 疊 0.6622 0.5935 0.5383 0.5202 Radius of Z-H cloud
R(Z-L) 疊 - 0.7168 0.5954 0.4390 Radius of lone pair
d(Z-H) 疊 1.0892 1.0126 0.9447 0.9109 distance Z-H
< HZH 院 109.4712 105.8248 103.3440 - angle H-Z-H
< LZL 院 - - 120.9655 114.2853 angle LoneP-Z-LoneP
kcal/mol | 98.1 91.9 109.3 134.2 Mean Thermod.BondEn.
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