±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 2811  |  »Ø¸´: 4

babylons

Í­³æ (³õÈëÎÄ̳)

[ÇóÖú] Çó½â£ºDFT¼ÆËã¶Ô³Æ·Ö×ӵõ½HOMO/LUMOµç×ÓÔÆ·Ö²¼²»¶Ô³Æ£¿

±¾È˳õѧGaussian£¬¼ÆËã¹ý³ÌÓöµ½ÈçÌâÎÊÌ⣬ÏëÇë½Ì¸ßÊÖ£¡£¡£¡


LUMO£º


HOMO£º
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lihb734

Ìú¸Ëľ³æ (Ö°Òµ×÷¼Ò)

Õ¾ÔÚ¼ÆË㻯ѧÈëÃŵÄÃż÷ÉÏ

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
ÄãµÄ·Ö×ÓÕæµÄÉèÖúÃÁ˶ԳÆÐÔ£¿
ǰ;¹âÃ÷£¬³ö·ÄÑÃÙ£¡
2Â¥2013-03-19 16:28:52
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

babylons

Í­³æ (³õÈëÎÄ̳)

ÒýÓûØÌû:
2Â¥: Originally posted by lihb734 at 2013-03-19 16:28:52
ÄãµÄ·Ö×ÓÕæµÄÉèÖúÃÁ˶ԳÆÐÔ£¿

ÇëÎÊÔõôÉèÖöԳÆÐÔ£¿Îҵijõʼ¹¹ÐÍÊÇÓÃchem3DÉú³ÉµÄ£¡£¡
3Â¥2013-03-19 19:08:03
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lihb734

Ìú¸Ëľ³æ (Ö°Òµ×÷¼Ò)

Õ¾ÔÚ¼ÆË㻯ѧÈëÃŵÄÃż÷ÉÏ

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

GaussianView, ms¶¼¿ÉÒÔʵÏÖ¶Ô³ÆÐԵģ¬¿öÇÒÄãÕâ¸ö·Ö×Ó²»Ò»¶¨ÓжԳÆÐÔ°¡
ǰ;¹âÃ÷£¬³ö·ÄÑÃÙ£¡
4Â¥2013-03-20 07:55:17
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

312080310

Òø³æ (ÕýʽдÊÖ)

ÇëÎÊHOMO/LUMO¶Ô³ÆÐÔÓÐʲô×÷Óã¿£¿£¿
TOWORKJUSTFORYOURSELF
5Â¥2013-03-20 11:06:57
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ babylons µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +12 Ò»ÑùYWY 2026-04-05 13/650 2026-04-06 15:38 by lin-da
[¿¼ÑÐ] 285Çóµ÷¼Á +5 AZMK 2026-04-05 7/350 2026-04-06 15:24 by lin-da
[¿¼ÑÐ] 304Çóµ÷¼Á +8 c297914 2026-04-05 9/450 2026-04-06 14:18 by ½¯ð©Óí
[¿¼ÑÐ] 265Çóµ÷¼Á +7 Сľ³æ085600 2026-04-06 7/350 2026-04-06 14:12 by ½¯ð©Óí
[¿¼ÑÐ] Ò»Ö¾Ô¸ÉúÎïÓëÒ½Ò©£¬296·Ö£¬Çóµ÷¼Á +10 66¹ 2026-04-03 12/600 2026-04-06 12:53 by Ѫ¼öÐùÔ¯123
[¿¼ÑÐ] 085410È˹¤ÖÇÄÜ ³õÊÔ316·Ö Çóµ÷¼Á +7 ²ÐÐÇ·÷Êï 2026-03-31 7/350 2026-04-06 10:09 by À¶ÔÆË¼Óê
[¿¼ÑÐ] Çóµ÷¼ÁÇóµ÷¼Á +8 121. 2026-04-02 8/400 2026-04-05 20:15 by lys0704
[¿¼ÑÐ] ²ÄÁÏ0856 Ó¢Ò»Êý¶þ 323 Çóµ÷¼Á +14 Ô¬sy 2026-04-01 14/700 2026-04-05 18:18 by cql1109
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷±±Å©ÁÖÐóÄÁר˶336·ÖÇóµ÷¼Á +3 5ourr 2026-04-03 3/150 2026-04-05 10:40 by JOKER0401
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©»¯¹¤´óѧ£¬³õÊԳɼ¨350Çóµ÷¼Á +9 ÑØ°¶?±´¿Ç 2026-04-04 14/700 2026-04-05 01:09 by ÑØ°¶?±´¿Ç
[¿¼ÑÐ] Çóµ÷¼Á +3 ũҵ¹¤³ÌÓëÐÅÏ¢¼ 2026-04-04 3/150 2026-04-04 12:19 by Éá¶øºóµÃ
[¿¼ÑÐ] һ־Ը˫·Ç085502£¬267·Ö£¬¹ýËļ¶Çóµ÷¼Á +3 ÔÙæҲҪ³Ô·¹°¡ 2026-04-03 3/150 2026-04-04 05:03 by gswylq
[¿¼ÑÐ] ²ÄÁÏ¿ÆÑ§Ó빤³Ì339Çóµ÷¼Á +12 hyz0119 2026-03-31 13/650 2026-04-03 18:33 by lsÁõ˧
[¿¼ÑÐ] Ó¢Ò»ÊýÒ»408£¬×Ü·Ö284£¬¶þÕ½Õæ³ÏÇóµ÷¼Á +13 12.27 2026-03-30 15/750 2026-04-03 14:41 by µªÆøÆøÆø
[¿¼ÑÐ] 260Çóµ÷¼Á +6 ÖìÜÆÁÕ 2026-04-02 6/300 2026-04-02 20:27 by 6781022
[¿¼ÑÐ] ³õÊÔ301£¬´úÂë085701»·¾³¹¤³Ì£¬±¾Ë¶Ò»Ö£¬ËÄÁù¼¶Òѹý£¬ÓжþÇøÒ»×÷£¬¹²·¢±í5ƪÂÛÎÄ +6 axibli 2026-04-01 6/300 2026-04-02 13:42 by Ecowxq666£¡
[¿¼ÑÐ] ²ÄÁÏרҵÇóµ÷¼Á +10 ÔÂÔÂÄñľ 2026-04-01 10/500 2026-04-02 12:57 by wxiongid
[¿¼ÑÐ] 0710ÉúÎïѧÇóµ÷¼Á +9 manman511 2026-04-01 9/450 2026-04-02 10:00 by zxl830724
[¿¼ÑÐ] 326Çóµ÷¼Á +4 áÌáÌ×Ð 2026-03-31 4/200 2026-04-01 09:58 by ÎҵĴ¬Îҵĺ£
[¿¼ÑÐ] Ò»Ö¾Ô¸ ÄϾ©º½¿Õº½Ìì´óѧ £¬080500²ÄÁÏ¿ÆÑ§Ó빤³Ìѧ˶ +10 @taotao 2026-03-31 11/550 2026-04-01 09:43 by xiayizhi
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û