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2Â¥: Originally posted by ×Ô˽µÄè1988 at 2014-07-04 11:08:21
1eV=1.60¡Á10^-19J £¿

ÎÒÏëÖªµÀµÈÓÚ¶àÉÙJ/mol
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1 Hartree = 627.5095 kcal/mol = 27.2116 eV
1 kcal/mol =4.182kj/mol
4Â¥2014-07-04 11:26:48
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5Â¥2014-07-04 11:33:51
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tanjuncn

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6Â¥: Originally posted by tanjuncn at 2014-07-07 20:56:08
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7Â¥2014-07-08 08:23:37
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sdusunqijing

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ÒýÓûØÌû:
5Â¥: Originally posted by Ïð½ºÈË at 2014-07-04 11:33:51
0.0104ev/atom=0.0104ev/bond=KJ/mol
1ev/atom=96.15384615384615KJ/mol

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8Â¥2014-07-08 08:24:19
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×϶¿É¿É

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2Â¥: Originally posted by ×Ô˽µÄè1988 at 2014-07-04 11:08:21
1eV=1.60¡Á10^-19J £¿

1ev=1.6*10^(-19)  J/atom=96.3 kJ/mol
9Â¥2020-12-07 08:20:35
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god_tian

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Bohr=0.52917706 angstrom;
Ry=13.606 eV;ÇâÔ­×Ó»ù̬ÄÜÁ¿£»
Hartree=2*Ry=27.212 eV
Ry/Bohr**3=1.47108E5 Kbar
1eV/atom=96.48533 KJ/mol
1eV = 23.06054 Kcal/mol
10Â¥2021-10-21 16:49:13
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