±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 661  |  »Ø¸´: 5
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

huying15

Í­³æ (СÓÐÃûÆø)

[½»Á÷] ¡¾ÇóÖú¡¿B3LYP/6-31G(d)¼ÆËã³ö´í

ÎÒÓÃRB3LYP/6-31G(d)¼ÆËã3-ôÇ»ù¶¡ËáÒÒõ¥µÄ×îСÄÜÁ¿Ê±£¬R-ÐÍ¿ÉÒÔ£¬S-ÐͳöÏÖ´íÎó£¬ÏÔʾ£ºError termination request processed by link 9999£¬ÊDz»ÊÇÒª¼ÓÏÂMaxCycle£¬²»ÖªµÀÕâ¸öÖµ¶¨Ê²Ã´ºÏÊÊ
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

huying15

Í­³æ (СÓÐÃûÆø)

ÄÇÒªÔõô°ì£¬¿ÉÊÇÓÃB3LYP/6-31GËãÊǺõÄ
3Â¥2010-08-24 10:46:14
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 6 ¸ö»Ø´ð

heyo_123

ÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)

¡ï
huying15(½ð±Ò+1):лл²ÎÓë
¹À¼Æ¹¹ÐͲ»ºÏÀí¡£
2Â¥2010-08-24 10:22:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

dukelr

½ð³æ (СÓÐÃûÆø)

¡ï
huying15(½ð±Ò+1):лл²ÎÓë
ÏÈÀ©´óÑ­»·ÊýÊÔÊÔßÂ
4Â¥2010-08-24 14:46:38
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

huying15

Í­³æ (СÓÐÃûÆø)

ºÃµÄ£¬ÎÒ¼ÓÁËMaxCycle=200.»¹ÔÚË㣬²»ÖªµÀÐв»ÐÐ
5Â¥2010-08-24 15:18:15
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 298·Ö 070300Çóµ÷¼Á +15 zwen03 2026-04-02 15/750 2026-04-05 12:52 by Hdyxbekcb
[¿¼ÑÐ] 288Çóµ÷¼Á£¬Ò»Ö¾Ô¸»ªÄÏÀí¹¤´óѧ071005 +6 ioodiiij 2026-04-04 6/300 2026-04-05 10:09 by guoweigw
[¿¼ÑÐ] 306·Ö²ÄÁÏÓ뻯¹¤Çóµ÷¼Á +6 Àè°ÉÀ²À²ÄãºÜÓÐà 2026-04-03 6/300 2026-04-04 23:59 by ¹û¶³´óÍõ
[¿¼ÑÐ] 344²ÄÁÏÓ뻯¹¤µ÷¼Á +9 µ÷¼ÁÉϰ¶«^ 2026-04-03 9/450 2026-04-04 23:10 by happyddm
[¿¼ÑÐ] 282µç×ÓÐÅÏ¢0854ר˶µ÷¼Á +4 202451007219 2026-04-02 6/300 2026-04-04 21:55 by laoshidan
[¿¼ÑÐ] µ÷¼Á +4 ÊÇ¿ÉÀÖ²»ÊÇ¿ÉÀÖ 2026-04-04 4/200 2026-04-04 19:41 by ÌÆãå¶ù
[¿¼ÑÐ] Çóµ÷¼Á +6 Ë·Ë·»° 2026-04-02 7/350 2026-04-04 19:16 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 280Çóµ÷¼Á +21 ¹¾ààÏþÏþ 2026-04-02 22/1100 2026-04-04 11:12 by Öí»á·É
[¿¼ÑÐ] 322Çóµ÷¼Á +4 FZAC123 2026-04-03 4/200 2026-04-03 20:55 by zhq0425
[¿¼ÑÐ] ¹¤¿Æ341·Öµ÷¼Á +3 Âå¶àÂÞ 2026-04-03 3/150 2026-04-03 14:20 by 1753564080
[¿¼ÑÐ] ³õÊԳɼ¨337ÕÒµ÷¼Á +3 ??? ?. ? 2026-04-03 3/150 2026-04-03 11:43 by ÍÁľ˶ʿÕÐÉú
[¿¼ÑÐ] 318Çóµ÷¼Á +3 óÆÐÐÖÂÔ¶. 2026-03-31 4/200 2026-04-02 15:56 by Jaylen.
[¿¼ÑÐ] µ÷¼Á +3 ºÃºÃ¶ÁÊé¡£ 2026-04-01 6/300 2026-04-02 15:49 by liumengping
[¿¼ÑÐ] 085601Ò»Ö¾Ô¸ÖÐɽ´óѧÉîÛÚ²ÄÁϹ¤³Ì330Çóµ÷¼Á +8 pipiver 2026-03-30 8/400 2026-04-02 12:01 by ms629
[¿¼ÑÐ] 270µ÷¼Á +7 maxjxbsk 2026-04-02 7/350 2026-04-02 09:50 by yulian1987
[¿¼ÑÐ] 085410 Ò»Ö¾Ô¸211 22408·ÖÊý359Çóµ÷¼Á +3 123456789qw 2026-03-31 4/200 2026-04-02 00:06 by ÒåÎÄwang
[¿¼ÑÐ] 11408 321·ÖÇóµ÷¼Á +3 huchun12138 2026-03-30 4/200 2026-04-01 22:48 by guanxin1001
[¿¼ÑÐ] 310·ÖÇóµ÷¼Á +4 ³É¹¦Éϰ¶wang 2026-04-01 4/200 2026-04-01 20:35 by liu823948201
[¿¼ÑÐ] 086000ÉúÎïÓëÒ½Ò© ³õÊÔ274Çóµ÷¼Á +5 С¶£µ±À´ÁË 2026-03-30 6/300 2026-04-01 14:25 by mxj1203
[¿¼ÑÐ] ¸£½¨Àí¹¤´óѧ²ÄÁÏѧԺÏȽøºÏ½ðÍŶÓÕÐÊÕ¿¼Ñе÷¼ÁѧÉú +3 ´ó»ª½ðÉ̶¼ 2026-03-30 4/200 2026-03-31 01:04 by ·½Ó¢¿¡602
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û