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manson1998
½ð³æ (ÖøÃûдÊÖ)
OLED´ïÈË
- QCÇ¿Ìû: 1
- Ó¦Öú: 5 (Ó×¶ùÔ°)
- ¹ó±ö: 0.013
- ½ð±Ò: 587.4
- É¢½ð: 1243
- ºì»¨: 7
- ɳ·¢: 1
- Ìû×Ó: 1402
- ÔÚÏß: 451.4Сʱ
- ³æºÅ: 687411
- ×¢²á: 2009-01-04
- ÐÔ±ð: GG
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gmy1990(½ð±Ò+2): 2011-09-29 14:17:11
Illusionist(½ð±Ò+1): 2011-09-29 14:39:15
gmy1990(½ð±Ò+2): 2011-09-29 14:17:11
Illusionist(½ð±Ò+1): 2011-09-29 14:39:15
| ensure the construction and enviroment of the system same to what the reference describes. |

2Â¥2011-09-29 13:10:13
lihb734
Ìú¸Ëľ³æ (Ö°Òµ×÷¼Ò)
Õ¾ÔÚ¼ÆË㻯ѧÈëÃŵÄÃż÷ÉÏ
- QCÇ¿Ìû: 2
- Ó¦Öú: 132 (¸ßÖÐÉú)
- ½ð±Ò: 7495.4
- É¢½ð: 9378
- ºì»¨: 74
- Ìû×Ó: 3107
- ÔÚÏß: 1177.3Сʱ
- ³æºÅ: 448403
- ×¢²á: 2007-11-01
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ

3Â¥2011-09-29 14:02:15
Illusionist
Òø³æ (ÕýʽдÊÖ)
- Ó¦Öú: 20 (СѧÉú)
- ½ð±Ò: 232.8
- É¢½ð: 1001
- ºì»¨: 15
- Ìû×Ó: 431
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ÎÒʹÓõÄÊÇMS5.5 DMOL3Ä£¿éËãµÄ£¬ÏÈËãµ¥·Ö×Ó£¬ÔÚËãÁ½¸ö·Ö×Ó£¬È»ºóE£¨Á½¸ö·Ö×Ó£©-2*E£¨µ¥·Ö×Ó£©¡£ÎÒ²¢Ã»Óн¨Á¢³¬°ûʹÓÃÖÜÆÚ½á¹¹£¬ÕâÑùËÙ¶È»á¿ìºÜ¶à¡£ G09ÊDZðÈ˰ïÎÒËãµÄ¡£ÎÒ¾õµÃ¶ÔÓÚÓлúÎïÀ´Ëµ£¬¿ÉÄÜG09»á׼ȷЩ£¬ËùÒÔÔÚÕâÀïÇóÖú¡£ Ê×ÏȽøÐÐÁ˼¸ºÎÓÅ»¯£º # Task parameters Calculate optimize Opt_energy_convergence 1.0000e-005 Opt_gradient_convergence 2.0000e-003 A Opt_displacement_convergence 5.0000e-003 A Opt_iterations 50 Opt_max_displacement 0.3000 A Initial_hessian improved Symmetry on Max_memory 2048 # Electronic parameters Spin_polarization restricted Charge 0 Basis dnp Pseudopotential none Functional gga(p91) Aux_density octupole Integration_grid fine Occupation fermi Cutoff_Global 3.7000 angstrom Scf_density_convergence 1.0000e-006 Scf_charge_mixing 0.2000 Scf_iterations 50 Scf_diis 6 pulay # Print options Print eigval_last_it # Calculated properties È»ºó¼ÆËãÄÜÁ¿ # Task parameters Calculate energy Symmetry on Max_memory 2048 # Electronic parameters Spin_polarization restricted Charge 0 Basis dnp Pseudopotential none Functional pwc Harris off Aux_density octupole Integration_grid fine Occupation fermi Cutoff_Global 3.7000 angstrom Scf_density_convergence 1.0000e-006 Scf_charge_mixing 0.2000 Scf_iterations 50 Scf_diis 6 pulay # Print options Print eigval_last_it # Calculated properties ½á¹ûÏÔʾ£¬ µ¥¸ö·Ö×ÓµÄ×ÜÄÜÁ¿£º Energy components: Sum of atomic energies = -1195.7413022Ha Kinetic = -12.9964458Ha Electrostatic = -0.8916723Ha Exchange-correlation = 3.0765993Ha Spin polarization = 2.0531628Ha Á½¸ö·Ö×ÓµÄ×ÜÄÜÁ¿£º Energy components: Sum of atomic energies = -2391.4826044Ha Kinetic = -25.1271925Ha Electrostatic = -2.6622324Ha Exchange-correlation = 6.1452670Ha Spin polarization = 4.1063257Ha ÕâÑùÒ»À´£¬Á½¸ö·Ö×ÓµÄ×ÜÄÜÁ¿²¢Ã»ÓмõÉÙ£¬¾ÍºÃÏóÕâÁ½¸ö·Ö×Ó²¢Ã»ÓÐ×÷ÓÃÒ»Ñù¡£ |
4Â¥2011-09-29 14:45:11
lihb734
Ìú¸Ëľ³æ (Ö°Òµ×÷¼Ò)
Õ¾ÔÚ¼ÆË㻯ѧÈëÃŵÄÃż÷ÉÏ
- QCÇ¿Ìû: 2
- Ó¦Öú: 132 (¸ßÖÐÉú)
- ½ð±Ò: 7495.4
- É¢½ð: 9378
- ºì»¨: 74
- Ìû×Ó: 3107
- ÔÚÏß: 1177.3Сʱ
- ³æºÅ: 448403
- ×¢²á: 2007-11-01
- ÐÔ±ð: GG
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¡¾´ð°¸¡¿Ó¦Öú»ØÌû
¡ï ¡ï
Illusionist(½ð±Ò+1): 2011-09-29 15:11:54
Illusionist(½ð±Ò+1): 2011-09-29 15:25:20
gmy1990(½ð±Ò+2): 2011-09-29 16:06:13
Illusionist(½ð±Ò+1): 2011-09-29 15:11:54
Illusionist(½ð±Ò+1): 2011-09-29 15:25:20
gmy1990(½ð±Ò+2): 2011-09-29 16:06:13
| ÕâЩ·ºº¯²»ÊʺÏÓëÈõÏ໥×÷ÓõļÆË㣬ÈÃÄãͬѧ°ïÄãËãM062X»òÕßB97D·ºº¯ÔÙÊÔÒ»ÊÔ°É¡£ |

5Â¥2011-09-29 14:52:08
Illusionist
Òø³æ (ÕýʽдÊÖ)
- Ó¦Öú: 20 (СѧÉú)
- ½ð±Ò: 232.8
- É¢½ð: 1001
- ºì»¨: 15
- Ìû×Ó: 431
- ÔÚÏß: 329.1Сʱ
- ³æºÅ: 1123329
- ×¢²á: 2010-10-15
- רҵ: °ëµ¼Ìå¾§ÌåÓ뱡Ĥ²ÄÁÏ
6Â¥2011-09-29 15:23:08
lihb734
Ìú¸Ëľ³æ (Ö°Òµ×÷¼Ò)
Õ¾ÔÚ¼ÆË㻯ѧÈëÃŵÄÃż÷ÉÏ
- QCÇ¿Ìû: 2
- Ó¦Öú: 132 (¸ßÖÐÉú)
- ½ð±Ò: 7495.4
- É¢½ð: 9378
- ºì»¨: 74
- Ìû×Ó: 3107
- ÔÚÏß: 1177.3Сʱ
- ³æºÅ: 448403
- ×¢²á: 2007-11-01
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
¡¾´ð°¸¡¿Ó¦Öú»ØÌû
¡ï ¡ï ¡ï
Illusionist(½ð±Ò+2): 2011-09-29 15:43:38
Сºì¶¹(½ð±Ò+3): ¸Ðл½»Á÷ 2011-09-29 20:37:08
Illusionist(½ð±Ò+2): 2011-09-29 15:43:38
Сºì¶¹(½ð±Ò+3): ¸Ðл½»Á÷ 2011-09-29 20:37:08
| G09²ÅÓеÄ,gvÌ«²»ÖÇÄÜ¡£×Ô¼ºÊÖ¶¯Ö¸Èϰɡ£ |

7Â¥2011-09-29 15:42:24
Illusionist
Òø³æ (ÕýʽдÊÖ)
- Ó¦Öú: 20 (СѧÉú)
- ½ð±Ò: 232.8
- É¢½ð: 1001
- ºì»¨: 15
- Ìû×Ó: 431
- ÔÚÏß: 329.1Сʱ
- ³æºÅ: 1123329
- ×¢²á: 2010-10-15
- רҵ: °ëµ¼Ìå¾§ÌåÓ뱡Ĥ²ÄÁÏ
8Â¥2011-09-29 15:53:09
Illusionist
Òø³æ (ÕýʽдÊÖ)
- Ó¦Öú: 20 (СѧÉú)
- ½ð±Ò: 232.8
- É¢½ð: 1001
- ºì»¨: 15
- Ìû×Ó: 431
- ÔÚÏß: 329.1Сʱ
- ³æºÅ: 1123329
- ×¢²á: 2010-10-15
- רҵ: °ëµ¼Ìå¾§ÌåÓ뱡Ĥ²ÄÁÏ
9Â¥2011-09-29 16:03:12
Ó곿Ìïľ
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 17 (СѧÉú)
- ½ð±Ò: 1177.7
- É¢½ð: 91
- ºì»¨: 1
- Ìû×Ó: 219
- ÔÚÏß: 49.6Сʱ
- ³æºÅ: 1012487
- ×¢²á: 2010-05-06
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
¡¾´ð°¸¡¿Ó¦Öú»ØÌû
¡ï ¡ï ¡ï
Сºì¶¹(½ð±Ò+3): ¸Ðл½»Á÷ 2011-09-29 20:37:19
Illusionist(½ð±Ò+2): лл 2011-09-30 09:07:06
Сºì¶¹(½ð±Ò+3): ¸Ðл½»Á÷ 2011-09-29 20:37:19
Illusionist(½ð±Ò+2): лл 2011-09-30 09:07:06
| ¿ÉÒÔÊÔÊÔcc-pvtz»ù×é,ÄÜÁ¿ÒªÓÃccsdËã,»¹Òª×öÁãµãÄÜУÕýºÍ»ù×鳬ԽУÕý¡£¾ßÌåÄã¿ÉÒÔ¿´Õâ¸öÎÄÏ×£ºInteractions of Boranes and Carboranes with Aromatic Systems: CCSD(T) Complete Basis Set Calculations and DFT-SAPT Analysis of Energy Components £¨JPCA£©10.1021/jp104411x |

10Â¥2011-09-29 18:43:24














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