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Aug 15, 2024 · 1 format : 86 2 version: 9 3 hdrblks: 15 4 type :scan frame 5 site :university of 6 model :platform 7 user :university of 8 sample :sucrose 9 setname:sucrose 10 run : 2 11 sampnum: 1 12 title :sucrose from 13 title : 14 title : 15 title : 16 title : 17 title : 18 title : 19 title : 20 ncounts: 7267500 0 21 noverfl: 19 22 minimum: 0 23 maximum: 1912 24 nontime: 221796409 25 nlate : 0 26 filenam ...
Feb 20, 2014 · In the third shell (n=3), we have: The 3s orbital; The 3p orbitals; The 3d orbitals; In the fourth shell (n=4), we have: The 4s orbital; The 4p orbitals; The 4d orbitals; The 4f orbitals; So another kind of orbitals (s, p, d, f) becomes available as we go to a shell with higher n. The number in front of the letter signifies which shell the ...
answered May 23, 2014 at 3:23. LDC3 LDC3. 8,166 22 22 silver badges 42 42 bronze badges $\endgroup$ 2. 2
Jul 29, 2014 · Run an NMR single-point calculation with the following route section in GAUSSIAN. #n B3LYP/6-31G(d,p) nmr=(fconly,readatoms) iop(3/10=1100000) At the end of the molecule specification (separated by a blank line) read in: atoms=H. A sample input file for chloroethane could be like:
Apr 15, 2015 · I am trying to calculate a cost per hour use of a gas we buy in a cylinder. The details I have been working with are: Gas used CP-grade N2 material number: 110628-L can Gas: N, density = 1.251 g/...
Apr 28, 2023 · I have been thinking of some ways: (1) find some possible conversions of my compounds to nominal identifiers (e.g. DrugBank ID) and extract 3D structures from those databases; (2) just run pyscf; (3) find some papers that predicts 3D structure from SMILES (does this kind of papers even exist?)
Jun 21, 2021 · Reaction solvent is toluene in which the catalysts also dissolve. Many texts said that celite pad can filtrate these catalysts, but I failed. I tried vacuum filtration using buchner filter, and poured $\pu{0.0087 g}$ $\ce{Pd2(dba)3}$ in $\approx \pu{25 mL}$ toluene. $\ce{Pd2(dba)3}$ in toluene has dark red color, but filtrate also has same ...
Jan 31, 2023 · If you have integrated that peak, you'd see the integration value is more than 3-protons of the real compound. That means your compound is really wet when you take the NMR. The following diagram shows ratios of water peak to TMS and residual $\ce{CHCl3}$ peaks in a typical $\ce{CDCl3}$ (with 99.8% $\ce{D}$ and 0.05% TMS) solvent bottle (Ref.1):
Jun 5, 2015 · The aldehyde being less reactive than the acyl chloride the reducing agent first eats up all the acyl chloride, and then starts reducing the aldehyde. If you were careful to add stoichiometric amounts, you can stop right when you run out of the acyl chloride. See also this link.
Jan 19, 2017 · %nprocshared=4 %mem=4gb %chk=fohsdft3 # opt freq b2plypd3/aug-cc-pvdz scf=tight Input file taken from fohsdft 0 1 O -3.46278 2.54045 0. H -2.50278 2.54045 0. H -3.78324 3.44539 0. Since B2PLYP-D3 is a method, it goes where the density functional is normally specified.
