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- B3LYP/6-31G（D）B3LYP/6-31 (D)
- B3LYP／6-31G（D）B3LYP/6-31(D)
- 在HF/6-31G(d)和B3LYP/6-31G(d)水平優(yōu)化各物種的構型,得到了較為精確的結構和能量。The structures of all species were fully optimized at the HF/6-31G(d) and B3LYP/6-31G(d) level,and the more precise structures and energies were obtained.
- 計算得到的B3LYP/6-31G的最低能量結構與文獻報道一致。Furthermore, these low-energy non-IPR isomers and all the IPR isomers of C80-C90, were optimized by density functional theory (DFT) method B3LYP with basis set 3-21G, and calculated energy at the B3LYP/6-31G level.
- 維生素Dvitamin(e)
- 6年前詹姆斯參軍打仗，以后我們再也沒(méi)有聽(tīng)到他的消息。James went off to war six years ago and we've never heard of him since.
- 對數6.3214的首數是6。The characteristic of the logarithm 6.3214 is 6.
- 8減去2是6。If you subtract 2 from 8, you get 6.
- "6鎊，" 我說(shuō)道： "真貴，你可把它放起來(lái)留到結婚時(shí)穿。""Six pounds, " I said. "That's very good money. You'll be able to save for your bottom drawer, "
- 那場(chǎng)勢均力敵的戰役持續了6周之久，重型坦克和步兵都蒙受重創(chuàng )。The dingdong fight lasted for six weeks with heavy tanks and infantry losses.
- 警察槍斃了6個(gè)搶劫銀行的匪徒。The police shoot six gangsters in the bank raid.
- 6個(gè)小時(shí)飛下來(lái)，我的雙腳腫得非常厲害，連鞋也穿不上了。At the end of the six-hour flight, I couldn't get my feet into my shoes as they had swollen so much.
- 運用密度泛函理論(DFT)在B3LYP/6-31G水平上,對4個(gè)鄰菲羅林橋聯(lián)多胺進(jìn)行幾何構型的全優(yōu)化。Theoretical studies on a series of phenanthroline-bridging polyamine were carried out using the Density Functional Theory (DFT)at B3LYP/6-31G level to obtain optimized equilibrium structure.
- 6-α-D-葡糖苷酶6-alpha-D-glucosidase
- 6-去氧-D-葡萄糖6-deoxy-D-glucose
- 6-脫氧-D-半乳糖6-deoxy-D-galactose
- D-甘露糖-6-磷酸D-mannose-6-phosphate
- 研究了 1,3 二甲基尿嘧啶 (DMU)的激光拉曼光譜 ,并且利用量子化學(xué)方法B3PW91/6 31G計算了DMU分子的拉曼光譜。The Raman spectrum of polycrystal 1,3-dimethyluracil(DMU) was obtained and investigated. Ab initio (DFT) calculation (B3PW91/6-31G method) of DMU was performed.
- 6-二去氧-D-甘露糖Tyvelose
- 本文用CID/6-31G~*和HF/6-311G~(**)方法,計算了基態(tài)N_2H~+離子的幾何構型,鞍點(diǎn),能量,力常數,振動(dòng)頻率以及離解能。The present paper is to provide the calculated results of equilibrium geometry, saddle point, energy, dissociation energy, vibration frequency and harmonic force field based on ab inition ca culations using CID / 6-31G~* and HF/6-311G~(**) methods for ground state N_2H~+.
