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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)水平优化各物种的构型,得到了较为精确的结构和能量。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.
- 计算得到的B3LYP/6-31G的最低能量结构与文献报道一致。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.
- 维生素Dvitamin(e)
- 6年前詹姆斯参军打仗，以后我们再也没有听到他的消息。James went off to war six years ago and we've never heard of him since.
- 对数6.3214的首数是6。The characteristic of the logarithm 6.3214 is 6.
- 8减去2是6。If you subtract 2 from 8, you get 6.
- "6镑，" 我说道： "真贵，你可把它放起来留到结婚时穿。""Six pounds, " I said. "That's very good money. You'll be able to save for your bottom drawer, "
- 那场势均力敌的战役持续了6周之久，重型坦克和步兵都蒙受重创。The dingdong fight lasted for six weeks with heavy tanks and infantry losses.
- 警察枪毙了6个抢劫银行的匪徒。The police shoot six gangsters in the bank raid.
- 6个小时飞下来，我的双脚肿得非常厉害，连鞋也穿不上了。At the end of the six-hour flight, I couldn't get my feet into my shoes as they had swollen so much.
- 运用密度泛函理论(DFT)在B3LYP/6-31G水平上,对4个邻菲罗林桥联多胺进行几何构型的全优化。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-脱氧-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)的激光拉曼光谱 ,并且利用量子化学方法B3PW91/6 31G计算了DMU分子的拉曼光谱。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,计算了基态N_2H~+离子的几何构型,鞍点,能量,力常数,振动频率以及离解能。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~+.
