Znn3bq.jpeg
±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 442  |  »Ø¸´: 4
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

foxinbbs

½ð³æ (СÓÐÃûÆø)

[½»Á÷] ¡¾ÇóÖú¡¿ÀûÓÃB3LYP ÄÜËãµÚÒ»¼¤·¢ÈýÖØÌ¬

ÎÒÏÖÔÚÒªÀûÓÃB3LYP¼ÆËãthymine¼Æ·Ö×ӵĵÚÒ»¼¤·¢ÈýÖØÌ¬£¬ÊDz»ÊǰѶàÖØ¶È¸ÃϾÍÐÐÁË¡£
Ò»ÏÂÊÇÎÒµÄÊäÈëÎļþ£¬Çë¸ßÊÖÖ¸µã¡£
%Chk=thymine-b3lyp-freq.chk
# B3LYP/6-311+G (d,p) opt Freq=Raman

thymine-b3lyp-freq

0   3
N    0       -0.151145   -1.666159    0.000000
C    0       -1.360050   -0.986603    0.000000
O    0       -2.442585   -1.548737    0.000000
N    0       -1.200198    0.388703    0.000000
C    0        0.000000    1.121135    0.000000
O    0       -0.026161    2.343755    0.000000
C    0        1.219734    0.302915    0.000000
C    0        2.543854    1.009557    0.000000
C    0        1.080676   -1.042341    0.000000
H    0       -0.222755   -2.671809    0.000000
H    0       -2.055366    0.929947    0.000000
H    0        3.370812    0.295979    0.000000
H    0        2.639891    1.656302    0.876565
H    0        2.639891    1.656302   -0.876565
H    0        1.931625   -1.712660    0.000000
»Ø¸´´ËÂ¥
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

beefly

ר¼Ò¹ËÎÊ (Ö°Òµ×÷¼Ò)

µØ¹µÓÍÒ±Á¶×¨¼Ò

¡ï ¡ï
lei0736(½ð±Ò+2,VIP+0):лл
Ò»¸ö·½·¨ÊÇub3lyp£¬Ö»Äܵõ½¡°×îµÍ¡±µÄÒ»¸öÈýÖØÌ¬£¨¶ÔijЩ¹ý¶È½ðÊôÌåϵ£¬¿ÉÄܲ¢²»ÊÇʵÑéÉϵÄ×îµÍÈý̬£©£¬¶øÇÒ¶àÉÙ»áÓÐ×ÔÐýÎÛȾÎÊÌâ¡£

ÁíÒ»¸ö·½·¨ÊÇÓÃtddft¡£Èç¹û»ù̬ÊDZտDz㣬¾Í²»»áÓÐ×ÔÐýÎÛȾÎÊÌâ¡£
beefly¡¶Î÷̫ƽÑó´óѧÏÖ´úÓ¢ºº´Êµä¡·[bi:fli]Å£ÈâÒ»°ãµØ
4Â¥2008-04-24 23:27:26
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 5 ¸ö»Ø´ð

mountainboy

½ð³æ (ÕýʽдÊÖ)

¡ï
lei0736(½ð±Ò+1,VIP+0):лл
ÔÚgaussian¼ÆË㼤·¢Ì¬ÓÐÒÔÏ·½·¨: SAC-CI, CASSCF, TD-HF, TD-DFT.
ÄãµÄÊäÈëÎļþÊÇËã»ù̬µÄ, ¾ßÌåÈçºÎËã, Äã²éÒ»ÏÂÓû§²Î¿¼ÊÖ²á.
2Â¥2008-04-24 16:59:13
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

shalene

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

¡ï
lei0736(½ð±Ò+1,VIP+0):лл
# UB3LYP/6-311+G (d,p) opt¡£freq·ÅºóÃæ¡£ÆäËüµÄ±£³ÖÔ­Ñù
3Â¥2008-04-24 23:01:30
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xjyuefan

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

¡ï ¡ï
lei0736(½ð±Ò+2,VIP+0):лл ¹ÄÀøÐÂÈË
# B3LYP/6-311+G (d,p) opt Freq=RamanÊÇËã»ù̬µÄ£¬Ó¦¸ÃÓú¬Ê±µÄTDDFT
д³É£º
# TD b3lyp/6-311+G(d,p) scf=tight(Ò»°ã¼ÓÉÏtight»áÊÕÁ²µÄºÃһЩ£©
5Â¥2008-04-25 00:40:08
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 293·ÖÇóµ÷¼Á£¬ÍâÓïΪ¶íÓï +5 ¼ÓÒ»Ò»¾Å 2026-04-07 7/350 2026-04-07 23:04 by JourneyLucky
[¿¼ÑÐ] 259Çóµ÷¼Á +5 ¾Í°®³ÔÍÁ¶¹Ñ½Ñ½ 2026-04-07 5/250 2026-04-07 22:40 by JourneyLucky
[¿¼ÑÐ] 080500Çóµ÷¼Á +12 »ÆÓ 2026-04-06 12/600 2026-04-07 12:41 by upczlm1989
[¿¼ÑÐ] Ò»Ö¾Ô¸ÎäÀí³µÁ¾×¨Ë¶×Ü·Ö 281 Çóµ÷¼Á +4 Éϰ¶Ñо¿Éú. 2026-04-02 4/200 2026-04-07 09:52 by ¼ÓÓÍÏòδÀ´°¡
[¿¼ÑÐ] ÉúÎïѧÇóµ÷¼Á +5 15064154688 2026-04-03 5/250 2026-04-06 11:56 by lijunpoly
[¿¼ÑÐ] ¹¤¿Æ370Çóµ÷¼Á +3 äçÐļ弦µ° 2026-04-05 3/150 2026-04-06 10:55 by ÕâÊÇÒ»¸öÎÞÁĵÄê
[¿¼ÑÐ] ²ÄÁÏ334Çóµ÷¼Á +19 Eecho# 2026-04-03 19/950 2026-04-06 08:37 by ССÊ÷2024
[¿¼ÑÐ] 296Çóµ÷¼Á +3 Íô£¡£¿£¡ 2026-04-05 4/200 2026-04-05 20:13 by à£à£à£0119
[¿¼ÑÐ] 298Çóµ÷¼Á +3 manman511 2026-04-05 3/150 2026-04-05 18:09 by kk112233
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +10 ÀÁÑòÑòÇáÖÃÓñÍÎ 2026-04-02 11/550 2026-04-04 21:56 by laoshidan
[¿¼ÑÐ] 316Çóµ÷¼Á +9 Ä«³½_Orion926 2026-04-04 9/450 2026-04-04 21:35 by lbsjt
[¿¼ÑÐ] 22408Çóµ÷¼Á 354·Ö ¿É¿çרҵ +3 hannnnnnn 2026-04-04 3/150 2026-04-04 14:35 by ÍÁľ˶ʿÕÐÉú
[¿¼ÑÐ] 320µ÷¼Á +4 ũҵ¹¤³ÌÓëÐÅÏ¢¼ 2026-04-03 4/200 2026-04-03 21:40 by lbsjt
[¿¼ÑÐ] 372·Ö²ÄÁÏÓ뻯¹¤£¨085600£©Ò»Ö¾Ô¸ºþÄÏ´óѧÇóµ÷¼Á +3 À¶¼ãƬ 2026-04-03 4/200 2026-04-03 17:58 by Jimmyandyou
[¿¼ÑÐ] ¹¤¿Æ 267Çóµ÷¼Á +5 wanwan00 2026-04-02 7/350 2026-04-03 14:14 by zhangdingwa
[¿¼ÑÐ] 285Çóµ÷¼Á +7 AZMK 2026-04-02 9/450 2026-04-03 11:12 by wanwan00
[¿¼ÑÐ] 372·Ö²ÄÁÏÓ뻯¹¤£¨085600£©Ò»Ö¾Ô¸ºþÄÏ´óѧÇóµ÷¼Á +5 À¶¼ãƬ 2026-04-02 6/300 2026-04-02 21:37 by dongzh2009
[¿¼ÑÐ] 266Çóµ÷¼Á +4 ѧԱ97LZgn 2026-04-02 4/200 2026-04-02 13:03 by yulian1987
[¿¼ÑÐ] 348»·¾³¹¤³Ìµ÷¼Á +3 ÎâÑå׿24k 2026-04-01 3/150 2026-04-02 09:14 by nanaliuyun
[¿¼ÑÐ] 353Çóµ÷¼Á +4 À­¹³²»Ðí±ä 2026-04-01 4/200 2026-04-01 18:10 by ¼Çʱ¾2026
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û