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Lögun sameinda skv reiknilíkanni

Lögun sameinda skv reiknilíkanni. 1-metyl-silacyclohexan. Kristján Alexandersson EE5 2005 Efnafræðisskor. Aðferð. Spartan ’04 v.1.0.0 Hartree-Fock (6-31G*) Heimilistölva-PC (2.66GHz, 512MB innra minni). Hnit fyrir orkuferlana (dihedral horn). 2 leiðir – Orkujafngildar spegilmyndir.

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Lögun sameinda skv reiknilíkanni

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  1. Lögun sameinda skv reiknilíkanni 1-metyl-silacyclohexan Kristján Alexandersson EE5 2005 Efnafræðisskor

  2. Aðferð • Spartan ’04 v.1.0.0 • Hartree-Fock (6-31G*) • Heimilistölva-PC (2.66GHz, 512MB innra minni)

  3. Hnit fyrir orkuferlana (dihedral horn)

  4. 2 leiðir – Orkujafngildar spegilmyndir

  5. Eq/Ax transition for 1-Methyl-silacyclohexane (HF 6-31G*)

  6. Niðurstöður Stelling Eq – stólform Twist form 1 Stöðugt twistform Twistform 2 Ax - stólform 1 2 3 4 5 Rel E [kJ/mól] 0 22.97 17.52 21.97 1.82 Abs E [kJ/mól] -1376551.82 -1376528.85 -1376534.30 -1376529.85 -1376550.00 2 4 3 5 1

  7. Niðurstöður HF (6-31G*) MM3 (FÓ 2001) 1 1 2 2 • 25.6 kJ/mól • 1.82 kJ/mól • 27.9 kJ/mól • 0.29 kJ/mól

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