| ²é¿´: 478 | »Ø¸´: 2 | ||
lcl19870223гæ (³õÈëÎÄ̳)
|
[ÇóÖú]
·¢Éä¹âÆ×
|
| ×îºóÒ»²½³ö´í£¬ÐÅÏ¢£ºCannot find PCM informations on the checkpoint file. |
» ²ÂÄãϲ»¶
Renlab@monashÈ«½±²©Ê¿»ú»á£¬×îºóÈýÌ죡
ÒѾÓÐ0È˻ظ´
½ñÄêÃæÉÏûÓÐÏûÏ¢£¬ÏëÀ´ÊÇûÁË£¬É¢¸ö½ðÔÜÔÜÈËÆ·£¬ÎªÃ÷ÄêÆí¸£
ÒѾÓÐ698È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ166È˻ظ´
ºÏ·Ê¹¤Òµ´óѧ854ÒÇÆ÷¼¼Êõ×ÛºÏרҵ¿Î¿¼ÑÐ
ÒѾÓÐ0È˻ظ´
27Äêµç»¯Ñ§²©Ê¿±ÏÒµ£¬ÏëÕÒº£ÍâQSǰ50µÄ¸ßУ¶Á²©ºóÇóÍÆ¼ö
ÒѾÓÐ3È˻ظ´
27Äêµç³Ø/²ÄÁÏÀ಩ʿÉêÇë
ÒѾÓÐ2È˻ظ´
2027Ä격ʿÉêÇë»òת²©¿ÆÑÐÖúÀí ÇóÍÆ¼ö
ÒѾÓÐ1È˻ظ´
ÂÈ»¯ÄÆÓëÓлú»ÇËá·ÖÀë
ÒѾÓÐ1È˻ظ´
Èðµä-²©ºó-¹Ì̬µç³Ø-Õ³½á¼Á-ï®Àë×Óµç³Ø·½Ïò
ÒѾÓÐ53È˻ظ´
¹ã¶«Ê¡ÃæÉÏÓÐʲô¶¯Ì¬Ã´£¬É¶Ê±ºò¹«²¼Ñ½£¿
ÒѾÓÐ1È˻ظ´
ǹÏÂÓλê
ľ³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 718 (²©ºó)
- ½ð±Ò: 8336.9
- É¢½ð: 175
- ºì»¨: 80
- Ìû×Ó: 1498
- ÔÚÏß: 542.6Сʱ
- ³æºÅ: 2620258
- ×¢²á: 2013-08-28
- רҵ: ÀíÂۺͼÆË㻯ѧ
2Â¥2013-11-29 08:05:08
lcl19870223
гæ (³õÈëÎÄ̳)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 113
- ºì»¨: 1
- Ìû×Ó: 25
- ÔÚÏß: 51.3Сʱ
- ³æºÅ: 2302814
- ×¢²á: 2013-02-27
- רҵ: ÀíÂۺͼÆË㻯ѧ
|
ÉÏÒ»²½ÊäÈëÎļþ %chk=06.chk # B3LYP/6-311G(d,p) TD=(Read,NStates=6,Root=1) SCRF=(Solvent=water,ExternalIteration,Read) Geom=Check Guess=Read 3-aminophtalate ion: emission state-specific solvation at first excited state optimized geometry -2 1 ÏÂÒ»²½ %chk=07.chk # B3LYP/6-311G(d,p) SCRF=(Solvent=water,Read) Geom=Check Guess=Read 3-aminophtalate ion: ground state non-equilibrium at excited state geometry -2 1 NonEq=read |
3Â¥2013-11-29 09:17:27









»Ø¸´´ËÂ¥