- ...LAPW
- Linear
Augmented Plane Waves
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- ...LCAO
- Linear Combination of Atomic
Orbitals
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- ...
- There are two Ti-O bond lengths in bulk rutile.
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- ...
- Calculated using a LDA-corrected Hartree-Fock
technique [55]
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- ...
- Value obtained from [56]
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- ...{180,180}
- Points on the conformational energy
maps are denoted 216#216, where the angles are given in degrees.
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- ...gauche
- A trans
arrangement indicates a dihedral angle between 225#225 and
226#226, while a gauche arrangement about a bond indicates a
dihedral angle between 227#227 and 228#228.
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- ...
- The Brookhaven Protein Database
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- ...complex
- The bond populations given are for
the systems without an 241#241-coordinated water molecule.
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