| 3 | 1/1 | 返回列表 |
| 查看: 406 | 回復(fù): 2 | |||
faqianliu銀蟲 (小有名氣)
|
[交流]
【求助】關(guān)于采用PCM方法時DMF溶劑的定義 已有2人參與
|
|
eps=36.7 溶劑的介電常數(shù),文獻(xiàn)值 rsolv= 溶劑半徑,單位是埃 density=0.9487溶劑的密度,此數(shù)值為查電子化學(xué)品手冊,不知是否正確 高手請給補(bǔ)充一下 |
|
https://www.wiki.ed.ac.uk/displa ... rchwiki/Gaussian+03 PCM parameters for DMF Although a number of solvents are included in the PCM model DMF is not one of them. The parameters for DMF can be set using the READ option of the SCRF keyword. The appropriate values are: EPS=36.71 RSOLV=2.647 DENSITY=0.00778 EPSINF=1.75 These values were derived from the solvent description in Boes et al, Chem. Phys., (2006), 331:1, 142-158. |
銀蟲 (小有名氣)
| 3 | 1/1 | 返回列表 |
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 352求調(diào)劑 +4 | 大米飯! 2026-03-22 | 4/200 |
|
|---|---|---|---|---|
|
[考研] 085601求調(diào)劑總分293英一數(shù)二 +4 | 鋼鐵大炮 2026-03-24 | 4/200 |
|
|
[考研] 一志愿 西北大學(xué) ,070300化學(xué)學(xué)碩,總分287,雙非一本,求調(diào)劑。 +5 | 晨昏線與星海 2026-03-20 | 5/250 |
|
|
[考研] 一志愿天津大學(xué)339材料與化工求調(diào)劑 +3 | 江往賣魚 2026-03-26 | 3/150 |
|
|
[考研] 一志愿上海交大生物與醫(yī)藥專碩324分,求調(diào)劑 +6 | jiajunX 2026-03-22 | 6/300 |
|
|
[考研] 材料求調(diào)劑 +4 | .m.. 2026-03-25 | 4/200 |
|
|
[考研] 0854AI CV方向招收調(diào)劑 +4 | 章小魚567 2026-03-23 | 4/200 |
|
|
[考研] 0854電子信息求調(diào)劑 324 +4 | Promise-jyl 2026-03-23 | 4/200 |
|
|
[考研] 286求調(diào)劑 +11 | Faune 2026-03-21 | 11/550 |
|
|
[考研] 07化學(xué)280分求調(diào)劑 +7 | 722865 2026-03-23 | 7/350 |
|
|
[考研] 材料學(xué)求調(diào)劑 +6 | Stella_Yao 2026-03-20 | 6/300 |
|
|
[考研] 0703化學(xué)調(diào)劑,求導(dǎo)師收 +7 | 天天好運(yùn)來上岸?/a> 2026-03-24 | 7/350 |
|
|
[有機(jī)交流]
20+3
|
FENGSHUJEI 2026-03-23 | 5/250 |
|
|
[考研] 材料專碩331求調(diào)劑 +4 | 鮮當(dāng)牛 2026-03-24 | 4/200 |
|
|
[考研]
|
13659058978 2026-03-24 | 4/200 |
|
|
[考研] 306求調(diào)劑 +5 | 來好運(yùn)來來來 2026-03-22 | 5/250 |
|
|
[考研] 275求調(diào)劑 +6 | shansx 2026-03-22 | 8/400 |
|
|
[考研] 269專碩求調(diào)劑 +6 | 金恩貝 2026-03-21 | 6/300 |
|
|
[考研] 330求調(diào)劑0854 +3 | assdll 2026-03-21 | 3/150 |
|
|
[考研] 261求B區(qū)調(diào)劑,科研經(jīng)歷豐富 +3 | 牛奶很忙 2026-03-20 | 4/200 |
|