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3Â¥: Originally posted by ÌìµÀand³êÇÚ at 2013-10-16 17:20:37
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4Â¥2016-11-26 10:48:05
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1. eb = bond energy
2. ea = atom energy
3. elp = lone-pair energy
4. emol = molecule energy (always 0.0)
5. ev = valence angle energy
6. epen = double-bond valence angle penalty
7. ecoa = valence angle conjugation energy
8. ehb = hydrogen bond energy
9. et = torsion energy
10. eco = conjugation energy
11. ew = van der Waals energy
12. ep = Coulomb energy
13. efi = electric field energy (always 0.0)
14. eqeq = charge equilibration energy
2Â¥2013-10-16 11:49:25
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3Â¥2013-10-16 17:20:37
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ÒýÓûØÌû:
2Â¥: Originally posted by áªÉ½·ïÃù at 2013-10-16 11:49:25
1. eb = bond energy
2. ea = atom energy
3. elp = lone-pair energy
4. emol = molecule energy (always 0.0)
5. ev = valence angle energy
6. epen = double-bond valence angle penalty
7. ecoa = valen ...

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5Â¥2016-11-26 10:48:29
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