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±§Ç¸£¬Ðļ±£¬´ò´íÄÚÈÝÁË ½«gjf ÊäÈ벿·Ö¸Ä¶¯ÈçÏÂºó£¬ #p opt b3lyp/sdd scrf(pcm,read) symm=loose opt_CF3COOH 0 1 ÒÔϾÍÊÇ×ø±êÁË 8.55 3.56 ÄÜËãÍ꣬µ«Êä³öÎļþÖÐÏÔʾ¼ÆËã¶ÁÈëµÄ²ÎÊýΪ non-standard Water, Eps = 8.550000 Eps(infinity) = 1.776000 d(Eps)/dT = -0.356200 K**-1 Molar volume = 18.070000 Ang**3 Numeral density = 0.033480 Ang**-3 Absolute temperature = 298.150000 K Thermal expansion coefficient = 0.000257 K**-1 RSolv = 3.560000 Ang. ÇëÎÊÈçºÎ²ÅÄܽ«CF3COOHÕýÈ·¶¨Òå¡£·Ç³£¸Ðл£¡ |
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yyanzq
Òø³æ (³õÈëÎÄ̳)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 106.4
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2Â¥2008-03-17 16:41:17
lllswy
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- ×¢²á: 2007-07-21
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½«gjf ÊäÈ벿·Ö¸Ä¶¯ÈçÏÂºó£¬ #p opt b3lyp/sdd scrf(pcm,read) symm=loose opt_CF3COOH 0 1 ÒÔϾÍÊÇ×ø±êÁË 8.55 3.56 ÄÜËãÍ꣬µ«Êä³öÎļþÖÐÏÔʾ¼ÆËã¶ÁÈëµÄ²ÎÊýÓëÓÃÄÜËãÍ꣬µ«Êä³öÎļþÖÐÏÔʾ¼ÆËãËùÓòÎÊýΪ non-standard Water, Eps = 8.550000 Eps(infinity) = 1.776000 d(Eps)/dT = -0.356200 K**-1 Molar volume = 18.070000 Ang**3 Numeral density = 0.033480 Ang**-3 Absolute temperature = 298.150000 K Thermal expansion coefficient = 0.000257 K**-1 RSolv = 3.560000 Ang. ÇëÎÊÈçºÎ²ÅÄܽ«CF3COOHÕýÈ·¶¨Òå¡£·Ç³£¸Ðл£¡ |
3Â¥2008-03-17 18:58:05
niliu
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ÊÔÊÔ scrf=(pcm,EPS=8.55,RSOLV=3.56) [ Last edited by niliu on 2008-3-17 at 21:55 ] |
5Â¥2008-03-17 21:50:43














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