3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual 3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual Results from an EMSL Arrows Calculation
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The id(s) for emsiles = CCO[Si](C)(C)C theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 62945
Use id=% instead of esmiles to print other entries.
mformula = C5H14O1Si1
iupac = ethoxy(trimethyl)silane
PubChem = 15772
PubChem LCSS = 15772
cas = 1825-62-3
synonyms = ETHOXYTRIMETHYLSILANE; Trimethylethoxysilane; 1825-62-3; Silane, ethoxytrimethyl-; ethoxy(trimethyl)silane; Silane, trimethylethoxy-; Ethyl trimethylsilyl ether; Trimethylsilyl ethyl ether; NSC 43345; UNII-82883M7A40; MFCD00009069; 82883M7A40; Ethoxytrimethylsilane, 95%; EINECS 217-370-6; BRN 1731950; trimethyl ethoxy silane; ACMC-1BTAM; Ethanol, TMS derivative; Ethoxytrimethylsilane, 98%; SCHEMBL27813; 4-04-00-03994 (Beilstein Handbook Reference); EXP-51; DTXSID5051814; AMY7005; NSC43345; WLN: 2O-SI-1&1&1; ANW-23122; CT2970; NSC-43345; AKOS015914898; ZINC169743166; LS-13107; DB-029726; FT-0625746; T1394; Y8054; S08635; A812704; J-525110; J-802199; Q27269318
Search Links to Other Online Resources (may not be available):
- Google Structure Search
- EPA CompTox Database
- Chemical Entities of Biological Interest (ChEBI)
- NIH ChemIDplus - A TOXNET DATABASE
- The Human Metabolome Database (HMDB)
- OECD eChemPortal
- Google Scholar
+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 62945
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-21710-2021-8-20-11:50:2 (download)
lumo-restricted.cube-21710-2021-8-20-11:50:2 (download)
cosmo.xyz-21710-2021-8-20-11:50:2 (download)
mo_orbital_nwchemarrows-2021-8-20-14-55-127396.out-416976-2021-8-20-15:37:48 (download)
image_resset: api/image_reset/62945
Calculation performed by Eric Bylaska - arrow15.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 21990.800000 seconds (0 days 6 hours 6 minutes 30 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 62945
iupac = ethoxy(trimethyl)silane
mformula = C5H14O1Si1
inchi = InChI=1S/C5H14OSi/c1-5-6-7(2,3)4/h5H2,1-4H3
inchikey = RSIHJDGMBDPTIM-UHFFFAOYSA-N
esmiles = CCO[Si](C)(C)C theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -563.891568 Hartrees
enthalpy correct.= 0.193775 Hartrees
entropy = 103.691 cal/mol-K
solvation energy = -4.680 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 0.000 kcal/mol
Honig cavity dispersion = 0.000 kcal/mol
ASA solvent accesible surface area = 0.000 Angstrom2
ASA solvent accesible volume = 0.000 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 21
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 C2 1.51756
2 Stretch C1 H8 1.09126
3 Stretch C1 H9 1.08978
4 Stretch C1 H10 1.08979
5 Stretch C2 O3 1.42330
6 Stretch C2 H11 1.09528
7 Stretch C2 H12 1.09525
8 Stretch O3 Si4 1.66511
9 Stretch Si4 C5 1.88106
10 Stretch Si4 C6 1.88103
11 Stretch Si4 C7 1.87102
12 Stretch C5 H13 1.09133
13 Stretch C5 H14 1.09109
14 Stretch C5 H15 1.09190
15 Stretch C6 H16 1.09134
16 Stretch C6 H17 1.09191
17 Stretch C6 H18 1.09108
18 Stretch C7 H19 1.09071
19 Stretch C7 H20 1.09071
20 Stretch C7 H21 1.09140
21 Bend C2 C1 H8 110.40004
22 Bend C2 C1 H9 110.53634
23 Bend C2 C1 H10 110.53204
24 Bend H8 C1 H9 108.51833
25 Bend H8 C1 H10 108.51899
26 Bend H9 C1 H10 108.26495
27 Bend C1 C2 O3 109.33313
28 Bend C1 C2 H11 109.93336
29 Bend C1 C2 H12 109.93831
30 Bend O3 C2 H11 110.09560
31 Bend O3 C2 H12 110.08999
32 Bend H11 C2 H12 107.43082
33 Bend C2 O3 Si4 125.02302
34 Bend O3 Si4 C5 110.42099
35 Bend O3 Si4 C6 110.41090
36 Bend O3 Si4 C7 104.69883
37 Bend C5 Si4 C6 109.44006
38 Bend C5 Si4 C7 110.90511
39 Bend C6 Si4 C7 110.89688
40 Bend Si4 C5 H13 111.98671
41 Bend Si4 C5 H14 111.11461
42 Bend Si4 C5 H15 110.62556
43 Bend H13 C5 H14 107.89567
44 Bend H13 C5 H15 107.28833
45 Bend H14 C5 H15 107.74196
46 Bend Si4 C6 H16 111.98632
47 Bend Si4 C6 H17 110.64326
48 Bend Si4 C6 H18 111.09741
49 Bend H16 C6 H17 107.28955
50 Bend H16 C6 H18 107.89224
51 Bend H17 C6 H18 107.74433
52 Bend Si4 C7 H19 110.85497
53 Bend Si4 C7 H20 110.88520
54 Bend Si4 C7 H21 111.22818
55 Bend H19 C7 H20 107.81257
56 Bend H19 C7 H21 107.96358
57 Bend H20 C7 H21 107.95677
58 Dihedral C1 C2 O3 Si4 179.97927
59 Dihedral C2 O3 Si4 C5 -60.27394
60 Dihedral C2 O3 Si4 C6 60.88899
61 Dihedral C2 O3 Si4 C7 -179.69992
62 Dihedral O3 C2 C1 H8 -179.97410
63 Dihedral O3 C2 C1 H9 59.94830
64 Dihedral O3 C2 C1 H10 -59.89845
65 Dihedral O3 Si4 C5 H13 64.20945
66 Dihedral O3 Si4 C5 H14 -56.53109
67 Dihedral O3 Si4 C5 H15 -176.15992
68 Dihedral O3 Si4 C6 H16 -64.05515
69 Dihedral O3 Si4 C6 H17 176.30092
70 Dihedral O3 Si4 C6 H18 56.66869
71 Dihedral O3 Si4 C7 H19 59.37422
72 Dihedral O3 Si4 C7 H20 -60.34394
73 Dihedral O3 Si4 C7 H21 179.50931
74 Dihedral Si4 O3 C2 H11 -59.15134
75 Dihedral Si4 O3 C2 H12 59.10728
76 Dihedral C5 Si4 C6 H16 57.68925
77 Dihedral C5 Si4 C6 H17 -61.95467
78 Dihedral C5 Si4 C6 H18 178.41310
79 Dihedral C5 Si4 C7 H19 -59.72592
80 Dihedral C5 Si4 C7 H20 -179.44408
81 Dihedral C5 Si4 C7 H21 60.40917
82 Dihedral C6 Si4 C5 H13 -57.52889
83 Dihedral C6 Si4 C5 H14 -178.26942
84 Dihedral C6 Si4 C5 H15 62.10174
85 Dihedral C6 Si4 C7 H19 178.45817
86 Dihedral C6 Si4 C7 H20 58.74001
87 Dihedral C6 Si4 C7 H21 -61.40674
88 Dihedral C7 Si4 C5 H13 179.80678
89 Dihedral C7 Si4 C5 H14 59.06624
90 Dihedral C7 Si4 C5 H15 -60.56260
91 Dihedral C7 Si4 C6 H16 -179.64151
92 Dihedral C7 Si4 C6 H17 60.71457
93 Dihedral C7 Si4 C6 H18 -58.91766
94 Dihedral H8 C1 C2 H11 59.05784
95 Dihedral H8 C1 C2 H12 -59.00986
96 Dihedral H9 C1 C2 H11 -61.01976
97 Dihedral H9 C1 C2 H12 -179.08746
98 Dihedral H10 C1 C2 H11 179.13348
99 Dihedral H10 C1 C2 H12 61.06579
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 62945
iupac = ethoxy(trimethyl)silane
mformula = C5H14O1Si1
InChI = InChI=1S/C5H14OSi/c1-5-6-7(2,3)4/h5H2,1-4H3
smiles = CCO[Si](C)(C)C
esmiles = CCO[Si](C)(C)C theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 62.78 eV
---- ----
---- ----
---- ----
---- ----
----------
-- -- -- -
-- -- -- -
- - - - --
8 - - - -
10 - - - -
-- -- -- -
- - - - --
7 - - - -
7 - - - -
8 - - - -
--- -- ---
--- -- ---
6 - - - -
---- ----
- - - - --
8 - - - -
8 - - - -
13 - - - -
6 - - - -
- - - - --
8 - - - -
6 - - - -
11 - - - -
16 - - - -
14 - - - -
8 - - - - LUMO= -0.33 eV
HOMO= -7.49 eV ++++ ++++
++++ ++++
10 + + + +
++++++++++
++++++++++
++++++++++
++++ ++++
++++ ++++
-27.47 eV ++++++++++
spin eig occ ---------------------------- restricted -27.47 2.00 restricted -20.49 2.00 restricted -19.36 2.00 restricted -18.54 2.00 restricted -18.50 2.00 restricted -16.79 2.00 restricted -14.12 2.00 restricted -12.89 2.00 restricted -11.76 2.00 restricted -11.60 2.00 restricted -11.19 2.00 restricted -11.03 2.00 restricted -11.01 2.00 restricted -10.72 2.00 restricted -10.55 2.00 restricted -10.42 2.00 restricted -10.23 2.00 restricted -10.10 2.00 restricted -8.80 2.00 restricted -8.63 2.00 restricted -8.02 2.00 restricted -7.49 2.00 restricted -0.33 0.00 restricted 0.13 0.00 restricted 0.26 0.00 restricted 0.27 0.00 restricted 0.78 0.00 restricted 0.85 0.00 restricted 0.93 0.00 restricted 1.08 0.00 restricted 1.15 0.00 restricted 1.34 0.00 restricted 1.60 0.00 restricted 1.75 0.00 restricted 1.93 0.00 restricted 1.95 0.00 restricted 2.04 0.00 restricted 2.09 0.00 restricted 2.20 0.00 restricted 2.47 0.00 restricted 2.57 0.00 restricted 2.64 0.00 restricted 2.71 0.00 restricted 2.82 0.00 restricted 3.05 0.00 restricted 3.28 0.00 restricted 3.36 0.00 restricted 3.48 0.00 restricted 3.70 0.00 restricted 3.83 0.00 restricted 3.97 0.00 restricted 3.98 0.00 restricted 4.02 0.00 restricted 4.12 0.00 restricted 4.30 0.00 restricted 4.32 0.00 restricted 4.55 0.00 restricted 4.62 0.00 restricted 4.68 0.00 restricted 4.70 0.00 restricted 4.95 0.00 restricted 4.99 0.00 restricted 5.01 0.00 restricted 5.11 0.00 restricted 5.20 0.00 restricted 5.41 0.00 restricted 5.52 0.00 restricted 5.72 0.00 restricted 5.86 0.00 restricted 6.20 0.00 restricted 6.46 0.00 restricted 6.61 0.00 restricted 6.68 0.00 restricted 6.69 0.00 restricted 7.38 0.00 restricted 7.92 0.00 restricted 8.23 0.00 restricted 8.57 0.00 restricted 8.68 0.00 restricted 8.76 0.00 restricted 9.02 0.00 restricted 9.42 0.00 restricted 9.75 0.00 restricted 9.88 0.00 restricted 10.23 0.00 restricted 10.38 0.00 restricted 10.69 0.00 restricted 10.87 0.00 restricted 11.73 0.00 restricted 11.97 0.00 restricted 12.15 0.00 restricted 12.19 0.00 restricted 12.68 0.00 restricted 13.67 0.00 restricted 13.74 0.00 restricted 13.93 0.00 restricted 14.02 0.00 restricted 14.03 0.00 restricted 14.20 0.00 restricted 14.23 0.00 restricted 14.52 0.00 restricted 14.65 0.00 restricted 14.88 0.00 restricted 15.06 0.00 restricted 15.26 0.00 restricted 15.42 0.00 restricted 15.54 0.00 restricted 15.54 0.00 restricted 15.57 0.00 restricted 15.82 0.00 restricted 15.85 0.00 restricted 15.98 0.00 restricted 16.19 0.00 restricted 16.48 0.00 restricted 16.80 0.00 restricted 16.81 0.00 restricted 16.98 0.00 restricted 17.69 0.00 restricted 17.75 0.00 restricted 17.88 0.00 restricted 18.21 0.00 restricted 18.67 0.00 restricted 19.14 0.00 restricted 19.22 0.00 restricted 19.45 0.00 restricted 19.91 0.00 restricted 20.30 0.00 restricted 20.86 0.00 restricted 21.08 0.00 restricted 21.16 0.00 restricted 22.11 0.00 restricted 22.35 0.00 restricted 23.27 0.00 restricted 23.33 0.00 restricted 23.59 0.00 restricted 23.64 0.00 restricted 24.45 0.00 restricted 24.51 0.00 restricted 25.11 0.00 restricted 25.56 0.00 restricted 25.93 0.00 restricted 27.72 0.00 restricted 27.94 0.00 restricted 28.50 0.00 restricted 28.77 0.00 restricted 29.33 0.00 restricted 29.49 0.00 restricted 29.93 0.00 restricted 29.98 0.00 restricted 30.07 0.00 restricted 30.23 0.00 restricted 30.46 0.00 restricted 30.84 0.00 restricted 31.07 0.00 restricted 31.26 0.00 restricted 31.64 0.00 restricted 31.72 0.00 restricted 31.75 0.00 restricted 31.97 0.00 restricted 32.39 0.00 restricted 32.61 0.00 restricted 32.96 0.00 restricted 33.02 0.00 restricted 33.48 0.00 restricted 33.69 0.00 restricted 33.94 0.00 restricted 34.28 0.00 restricted 34.39 0.00 restricted 35.21 0.00 restricted 35.46 0.00 restricted 35.77 0.00 restricted 36.33 0.00 restricted 36.61 0.00 restricted 37.14 0.00 restricted 37.30 0.00 restricted 38.07 0.00 restricted 38.19 0.00 restricted 38.31 0.00 restricted 38.46 0.00 restricted 38.65 0.00 restricted 39.10 0.00 restricted 39.15 0.00 restricted 39.16 0.00 restricted 39.49 0.00 restricted 39.57 0.00 restricted 39.82 0.00 restricted 39.94 0.00 restricted 39.98 0.00 restricted 40.33 0.00 restricted 40.45 0.00 restricted 41.27 0.00 restricted 41.29 0.00 restricted 41.50 0.00 restricted 42.04 0.00 restricted 42.53 0.00 restricted 43.06 0.00 restricted 43.15 0.00 restricted 43.43 0.00 restricted 44.03 0.00 restricted 44.18 0.00 restricted 44.51 0.00 restricted 45.12 0.00 restricted 45.75 0.00 restricted 45.88 0.00 restricted 45.96 0.00 restricted 47.01 0.00 restricted 47.88 0.00 restricted 51.33 0.00 restricted 51.48 0.00 restricted 53.51 0.00 restricted 54.10 0.00 restricted 56.60 0.00 restricted 57.30 0.00 restricted 58.37 0.00 restricted 59.38 0.00 restricted 62.78 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 63 Total number of negative frequencies = 0 Number of lowest frequencies = 13 (frequency threshold = 500 ) Exact dos norm = 57.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 57.00 13.00 57.00 50.00 56.80 12.80 57.00 100.00 56.10 12.10 57.00 Generating IR Spectra Writing vibrational density of states (DOS) to vdos.dat Writing model vibrational density of states (DOS_FIXED) to vdos-model.dat Writing IR spectra to irdos.dat Temperature= 298.15 zero-point correction to energy = 113.719 kcal/mol ( 0.181223) vibrational contribution to enthalpy correction = 119.227 kcal/mol ( 0.190000) vibrational contribution to Entropy = 34.770 cal/mol-k hindered rotor enthalpy correction = 0.000 kcal/mol ( 0.000000) hindered rotor entropy correction = 0.000 cal/mol-k
DOS sigma = 10.000000
- vibrational DOS enthalpy correction = 0.190003 kcal/mol ( 119.228 kcal/mol)
- model vibrational DOS enthalpy correction = 0.189999 kcal/mol ( 119.226 kcal/mol)
- vibrational DOS Entropy = 0.000056 ( 34.855 cal/mol-k)
- model vibrational DOS Entropy = 0.000056 ( 34.846 cal/mol-k)
- original gas Energy = -563.891568 (-353847.298 kcal/mol)
- original gas Enthalpy = -563.697793 (-353725.703 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -563.697790 (-353725.701 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -563.697794 (-353725.703 kcal/mol, delta= -0.000)
- original gas Entropy = 0.000165 ( 103.691 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000165 ( 103.776 cal/mol-k,delta= 0.085)
- model DOS gas Entropy = 0.000165 ( 103.767 cal/mol-k,delta= 0.076)
- original gas Free Energy = -563.747060 (-353756.618 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -563.747097 (-353756.642 kcal/mol, delta= -0.023)
- model DOS gas Free Energy = -563.747097 (-353756.641 kcal/mol, delta= -0.023)
- original sol Free Energy = -563.754518 (-353761.298 kcal/mol)
- unadjusted DOS sol Free Energy = -563.754555 (-353761.322 kcal/mol)
- model DOS sol Free Energy = -563.754555 (-353761.321 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.189913 kcal/mol ( 119.172 kcal/mol)
- model vibrational DOS enthalpy correction = 0.190121 kcal/mol ( 119.303 kcal/mol)
- vibrational DOS Entropy = 0.000058 ( 36.098 cal/mol-k)
- model vibrational DOS Entropy = 0.000058 ( 36.612 cal/mol-k)
- original gas Energy = -563.891568 (-353847.298 kcal/mol)
- original gas Enthalpy = -563.697793 (-353725.703 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -563.697880 (-353725.757 kcal/mol, delta= -0.054)
- model DOS gas Enthalpy = -563.697672 (-353725.627 kcal/mol, delta= 0.076)
- original gas Entropy = 0.000165 ( 103.691 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000167 ( 105.019 cal/mol-k,delta= 1.328)
- model DOS gas Entropy = 0.000168 ( 105.533 cal/mol-k,delta= 1.842)
- original gas Free Energy = -563.747060 (-353756.618 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -563.747778 (-353757.069 kcal/mol, delta= -0.450)
- model DOS gas Free Energy = -563.747814 (-353757.091 kcal/mol, delta= -0.473)
- original sol Free Energy = -563.754518 (-353761.298 kcal/mol)
- unadjusted DOS sol Free Energy = -563.755236 (-353761.749 kcal/mol)
- model DOS sol Free Energy = -563.755272 (-353761.771 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.189495 kcal/mol ( 118.910 kcal/mol)
- model vibrational DOS enthalpy correction = 0.190442 kcal/mol ( 119.504 kcal/mol)
- vibrational DOS Entropy = 0.000056 ( 35.007 cal/mol-k)
- model vibrational DOS Entropy = 0.000060 ( 37.338 cal/mol-k)
- original gas Energy = -563.891568 (-353847.298 kcal/mol)
- original gas Enthalpy = -563.697793 (-353725.703 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -563.698298 (-353726.019 kcal/mol, delta= -0.317)
- model DOS gas Enthalpy = -563.697351 (-353725.425 kcal/mol, delta= 0.277)
- original gas Entropy = 0.000165 ( 103.691 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000166 ( 103.928 cal/mol-k,delta= 0.237)
- model DOS gas Entropy = 0.000169 ( 106.259 cal/mol-k,delta= 2.568)
- original gas Free Energy = -563.747060 (-353756.618 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -563.747677 (-353757.006 kcal/mol, delta= -0.387)
- model DOS gas Free Energy = -563.747838 (-353757.107 kcal/mol, delta= -0.488)
- original sol Free Energy = -563.754518 (-353761.298 kcal/mol)
- unadjusted DOS sol Free Energy = -563.755135 (-353761.686 kcal/mol)
- model DOS sol Free Energy = -563.755296 (-353761.787 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.039
2 -0.000 0.076
3 -0.000 0.033
4 0.000 0.027
5 0.000 0.052
6 0.000 0.082
7 59.400 0.009
8 75.620 1.441
9 110.550 0.352
10 137.370 0.008
11 156.800 0.011
12 165.640 0.005
13 194.010 0.016
14 203.500 0.241
15 222.060 1.097
16 254.600 0.979
17 295.510 8.062
18 305.300 4.710
19 376.870 0.178
20 602.710 0.198
21 681.800 6.189
22 692.490 2.745
23 692.750 1.834
24 730.770 8.157
25 763.780 14.016
26 780.550 13.079
27 822.620 0.008
28 868.240 46.672
29 869.720 45.385
30 884.430 54.452
31 960.240 51.687
32 1098.070 121.656
33 1128.530 31.343
34 1180.450 1.666
35 1293.480 19.760
36 1293.860 19.829
37 1301.570 9.155
38 1316.730 0.845
39 1406.670 0.981
40 1423.440 13.396
41 1459.270 0.063
42 1464.330 0.031
43 1464.620 0.033
44 1471.540 1.370
45 1472.520 1.988
46 1481.970 4.082
47 1490.300 3.184
48 1504.100 1.426
49 1526.430 1.492
50 2990.650 18.208
51 3010.070 15.624
52 3031.730 0.769
53 3032.800 2.928
54 3037.240 2.101
55 3039.970 11.643
56 3084.840 0.025
57 3088.490 12.805
58 3092.790 5.293
59 3092.910 4.821
60 3095.660 16.157
61 3097.020 19.924
62 3100.870 6.724
63 3105.370 18.839
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = RSIHJDGMBDPTIM-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
7572 5.056 2.986 3.908 2.040 5.948 AB + CD --> AD + BC "CCO + C[Si](C)(C)Cl --> CCO[Si](C)(C)C + Cl"
7571 5.056 2.986 3.908 2.040 5.948 AB + CD --> AD + BC "CCO + C[Si](C)(C)Cl --> CCO[Si](C)(C)C + Cl"
7570 5.056 2.986 3.908 2.040 5.948 AB + CD --> AD + BC "CCO + C[Si](C)(C)Cl --> CCO[Si](C)(C)C + Cl"
7569 5.056 2.986 3.908 2.040 5.948 AB + CD --> AD + BC "CCO + C[Si](C)(C)Cl --> CCO[Si](C)(C)C + Cl"
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KEYWORDs -
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reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
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listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.