±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 3805  |  »Ø¸´: 4

1056336909

Òø³æ (СÓÐÃûÆø)

[ÇóÖú] ¼±£¡Gaussian¼ÆËã³öÀ´µÄHOMO-LUMO½á¹ûÖÐÊýÖµµ¥Î»ÊÇʲô£¬ÈçºÎת»¯ÎªeV£¿ ÒÑÓÐ2È˲ÎÓë

ÈçÌ⣬Íòл£¡

¼±£¡Gaussian¼ÆËã³öÀ´µÄHOMO-LUMO½á¹ûÖÐÊýÖµµ¥Î»ÊÇʲô£¬ÈçºÎת»¯ÎªeV£¿
1.PNG
»Ø¸´´ËÂ¥
֪ʶ¸Ä±äÃüÔË
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ǹÏÂÓλê

ľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
1056336909: ½ð±Ò+2, ¡ïÓаïÖú, лл 2015-12-07 12:00:38
ÊÇÔ­×Óµ¥Î»£¬¼´a.u.
ÈçºÎת»»ÎªeV£¬×Ô¼ºÍøÉϲéÒ»²é°É¡£
2Â¥2015-12-07 08:20:29
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

WanderingHeart

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
1056336909: ½ð±Ò+8, ¡ï¡ï¡ï¡ï¡ï×î¼Ñ´ð°¸, лл 2015-12-07 12:00:16
Ô­×Óµ¥Î»Hartree£¬1 Hartree = 27.212 eV
3Â¥2015-12-07 09:12:29
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

°×ºèÃ÷

ľ³æ (ÕýʽдÊÖ)

1 Ha(hartree) = 1 a.u. = 27.21eV = 2625.5 KJ/mol = 627.51 kcal/mol
4Â¥2015-12-07 14:17:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yezhonghua09

½ð³æ (ÕýʽдÊÖ)

¸ß˹¼ÆËãµÄÖµ»»Ëãµ½evºÍʵ¼ÊÓÃAC-2²âÊÔ½á¹û²î¾àÌ«´óÁË£¡
5Â¥2015-12-07 23:29:48
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ 1056336909 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ¸´ÊÔµ÷¼Á +3 raojunqi0129 2026-03-28 3/150 2026-03-28 15:27 by ÂäÉ˼
[¿¼ÑÐ] 085600 286·Ö ²ÄÁÏÇóµ÷¼Á +7 ÂéÀ±öÏÓã 2026-03-27 8/400 2026-03-28 12:17 by zllcz
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄϾ©º½¿Õº½Ìì´óѧ²ÄÁÏѧ˶Çóµ÷¼Á +3 @taotao 2026-03-28 3/150 2026-03-28 10:26 by JourneyLucky
[¿¼ÑÐ] 0703»¯Ñ§/290Çóµ÷¼Á/±¾¿Æ¾­Àú·á¸»/¹¤¿ÆÒ²¿É +9 µ¤ÇàÄÌ¸Ç 2026-03-26 10/500 2026-03-28 07:45 by barnett0632
[¿¼ÑÐ] ÕÅ·¼Ãú-Öйúũҵ´óѧ-»·¾³¹¤³Ìר˶-298 +4 ÊÖ»úÓû§ 2026-03-26 4/200 2026-03-28 07:17 by mmm just
[¿¼ÑÐ] 283Çóµ÷¼Á£¨080500£© +4 A child 2026-03-27 4/200 2026-03-27 15:34 by XPUÀîÇì
[¿¼ÑÐ] 308Çóµ÷¼Á +7 īīĮ 2026-03-25 7/350 2026-03-27 14:47 by ¿ñìÅÂóµ±µ±
[¿¼ÑÐ] 348Çóµ÷¼Á +4 СÀÁ³æ²»ÀÁÁË 2026-03-27 5/250 2026-03-27 12:47 by ¹û¹ûÂèßä
[¿¼ÑÐ] 324Çóµ÷¼Á +5 hanamiko 2026-03-26 5/250 2026-03-27 10:33 by wangjy2002
[¿¼ÑÐ] 286Çóµ÷¼Á +4 lim0922 2026-03-26 4/200 2026-03-27 10:28 by guoweigw
[¿¼ÑÐ] 317Çóµ÷¼Á +7 µ°»ÆÏÌÈâôÕ 2026-03-26 7/350 2026-03-27 02:29 by fmesaito
[¿¼ÑÐ] 081200-11408-276ѧ˶Çóµ÷¼Á +3 ´Þwj 2026-03-26 3/150 2026-03-26 19:57 by nihaoar
[¿¼ÑÐ] Çóµ÷¼Á +8 Auroracx 2026-03-22 8/400 2026-03-26 19:55 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] Öйú¿ÆÑ§ÔºÉîÛÚÏȽø¼¼ÊõÑо¿Ôº-¹âÏË´«¸Ð¿ÎÌâ×éÕÐÉú-Öйú¿ÆÑ§Ôº´óѧ¡¢ÉîÛÚÀí¹¤´óѧÁªÅà +5 YangTyu1 2026-03-26 5/250 2026-03-26 18:27 by èßäèßäѽ
[¿¼ÑÐ] 334·Ö Ò»Ö¾Ô¸ÎäÀí ²ÄÁÏÇóµ÷¼Á +4 ÀîÀî²»·þÊä 2026-03-26 4/200 2026-03-26 16:00 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] 296Çóµ÷¼Á +4 Íô£¡£¿£¡ 2026-03-25 7/350 2026-03-25 16:41 by Íô£¡£¿£¡
[¿¼ÑÐ] BÇø¿¼Ñе÷¼Á +4 yqdszhdap£­ 2026-03-22 5/250 2026-03-25 08:51 by baoball
[¿¼ÑÐ] ÉúÎïѧѧ˶Çóµ÷¼Á +7 СÑò˯×ÅÁË? 2026-03-23 10/500 2026-03-25 02:24 by Çå·ç·÷Ñï¡£ m
[¿¼ÑÐ] ²ÄÁÏר˶ÕÒµ÷¼Á +5 ¹þ¹þ¹þºðºðºð¹þ 2026-03-23 5/250 2026-03-24 19:07 by ÁËÁËÁËÁË¡£¡£
[¿¼ÑÐ] 292Çóµ÷¼Á +4 ¶ì¶ì¶ì¶î¶î¶î¶î¶ 2026-03-24 4/200 2026-03-24 16:41 by peike
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û