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  • 2013-06-12 18:30:18, 1.1 K

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B612

Ìú³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by marson at 2013-06-13 09:18:42
°ÑÊäÈëÎļþÌù³öÀ´ÈÃÎÒ¿´Ò»ÏÂ~

#p hf/3-21g opt=qst2 test

Gaussian Test Job 302:
reactant NH3 +H2O -> NH4+ + OH- ts with constrained transition vector

0 1
N                 -1.38045000    0.02158200    0.00126100
H                 -1.88834800    0.79233600   -0.43213000
H                 -1.77110400   -0.09285000    0.93643400
H                 -1.63312200   -0.81846200   -0.51955600
O                  1.55348700   -0.10710600   -0.00042500
H                  1.94052700    0.77621000    0.00422200
H                  0.58730200    0.04853600    0.00559900


product NH3 +H2O -> NH4+ + OH- ts with constrained transition vector

0 1
N(Fragment=2)      0.08607170   -0.00764641   -0.00002168
H(Fragment=2)     -0.12298652   -0.87570741   -0.49753697
H(Fragment=2)      0.73605805   -0.20126455    0.76468565
H(Fragment=2)      0.50957914    0.66161851   -0.64590146
O(Fragment=1)     -2.01218101    0.85544299    1.16028086
H(Fragment=1)     -2.94967356    0.69223053    0.92603863
H(Fragment=2)     -0.77832237    0.38459985    0.37867446
3Â¥2013-06-13 15:23:58
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marson

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2Â¥2013-06-13 09:18:42
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

B612

Ìú³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by marson at 2013-06-13 09:18:42
°ÑÊäÈëÎļþÌù³öÀ´ÈÃÎÒ¿´Ò»ÏÂ~

#p hf/3-21g opt=qst2 test

Gaussian Test Job 302:
reactant NH3 +H2O -> NH4+ + OH- ts with constrained transition vector

0 1
N                 -1.38045000    0.02158200    0.00126100
H                 -1.88834800    0.79233600   -0.43213000
H                 -1.77110400   -0.09285000    0.93643400
H                 -1.63312200   -0.81846200   -0.51955600
O                  1.55348700   -0.10710600   -0.00042500
H                  1.94052700    0.77621000    0.00422200
H                  0.58730200    0.04853600    0.00559900


product NH3 +H2O -> NH4+ + OH- ts with constrained transition vector

0 1 -1 2 1 2
N(Fragment=2)      0.08607170   -0.00764641   -0.00002168
H(Fragment=2)     -0.12298652   -0.87570741   -0.49753697
H(Fragment=2)      0.73605805   -0.20126455    0.76468565
H(Fragment=2)      0.50957914    0.66161851   -0.64590146
O(Fragment=1)     -2.01218101    0.85544299    1.16028086
H(Fragment=1)     -2.94967356    0.69223053    0.92603863
H(Fragment=2)     -0.77832237    0.38459985    0.37867446
4Â¥2013-06-13 15:24:29
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

B612

Ìú³æ (СÓÐÃûÆø)

Ëͺ컨һ¶ä
ÒýÓûØÌû:
2Â¥: Originally posted by marson at 2013-06-13 09:18:42
°ÑÊäÈëÎļþÌù³öÀ´ÈÃÎÒ¿´Ò»ÏÂ~

¹Ø¼ü¾ÍÔÚÓÚ²úÎïµÄµçºÉºÍ×ÔÐý¶àÖØ¶È²»ÖªµÀΪʲô·Ö¿ªÉèÖ㬺ͷÅÒ»¿éÉèÖö¼²»¶Ô¡£Ð»Ð»ÄãÄܰïÎÒ
5Â¥2013-06-13 15:25:58
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