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
| EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
The id(s) for emsiles = O[O] theory{ccsd(t)} xc{unknown} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} theory_base{dft} xc_base{b3lyp} basis_base{6-311++G(2d,2p)} mult{2} are: 48222
Use id=% instead of esmiles to print other entries.
mformula = H1O2
iupac = hydrogen peroxide doublet radical
PubChem = 784
PubChem LCSS = 784
cas = 7722-84-1
kegg = C00027 D00008
synonyms = hydrogen peroxide; oxydol; perhydrol; 7722-84-1; Superoxol; Interox; Hydrogen dioxide; hydroperoxide; Inhibine; Peroxaan; Albone; Hioxyl; Kastone; Albone 35; Albone DS; Dihydrogen dioxide; T-Stuff; Lensept; Elawox; Perone; Albone 50; Albone 70; Perone 50; Albone 35CG; Albone 50CG; Albone 70CG; H2O2; Hydrogen peroxide (H2O2); Peroxide; Peroxan; Hydrogen peroxide, 30%; Hydrogen dioxide solution; Hydrogen peroxide, 90%; Perone 30; Perone 35; Hydrogen peroxide, solution; Waterstofperoxyde; Hydrogen peroxide, 3%; Wasserstoffperoxid; Caswell No. 486AAA; Hydrogen peroxide solution; Peroxyde d'hydrogene; Perossido di idrogeno; dioxidane; Asepticper; Baquashock; Crystacide; Peroxclean; CCRIS 1060; Dentasept; HSDB 547; Hybrite; Metrokur; Mirasept; Oxigenal; Oxyfull; Oxysept; Pegasyl; Puresept; Hipox; Select Bleach; Hydrogen peroxide, solution, 3%; Hydrogen peroxide solution (DOT); Waterstofperoxyde [Dutch]; Xtra White; Hydrogen peroxide (conc > 52%); Oxysept I; Hydrogen peroxide solutions; Hydrogen peroxide, solution, 30%; Hydrogen peroxide, solution, 35%; Lensan A; Odosat D; UNII-BBX060AN9V; Adeka Super EL; Wasserstoffperoxid [German]; Crestal Whitestrips; UN2014; UN2015; UN2984; EPA Pesticide Chemical Code 000595; Peroxyde d'hydrogene [French]; Anti-Keim 50; Perossido di idrogeno [Italian]; Hydrogen peroxide, 8% to 20%; Hydrogen peroxide, 20% to 60%; Perone 30 Perone 35; Hydrogen peroxide (> 52% conc.); Hydrogen peroxide [USP]; EINECS 231-765-0; NSC 19892; UN 2015 (>52%); BBX060AN9V; UN 2984 (8%-20%); UN 2014 (20%-52%); Peroxide Ion; CHEBI:16240; Hydrogen peroxide (conc >52%); Hydrogen peroxide, solution 30%; Hydrogen peroxide solutions (over 8% but not over 60%); Hydrogen peroxide solutions (over 60% but not over 70%); Hydrogen peroxide (USP); 8007-30-5; PEO; hydrogen peroxide topical solution; hydrogenperoxide; MFCD00011333; Accel Concentrate; Astri-UC; HTP [peroxide]; High Test Peroxide; CIX; Hydrogen peroxide, aqueous solutions with >40% but not >60% hydrogen peroxide (stabilized as necessary) [UN2014] [Oxidizer]; Hydrogen peroxide, aqueous solutions with not <20% but not >40% hydrogen peroxide (stabilized as necessary) [UN2014] [Oxidizer]; Hydrogen peroxide, aqueous solutions with not <8% but <20% hydrogen peroxide (stabilized as necessary) [UN2984] [Oxidizer]; Hydrogen peroxide, stabilized or hydrogen peroxide aqueous solutions, stabilized with >60% hydrogen peroxide [UN2015] [Oxidizer]; Teat dip HP 5; Pre milk HP 0.5; Pre milk HP 1.0; Pre milk HP 0.5 10; Whitespeed; Eskata; Hioxy; Magic Bleaching; Clarigel Gold; Lase Peroxide; Quasar Brite; Opalescence Xtra; Whiteness HP; Deslime LP; hydrogen per oxide; dihydrogen peroxide; dihydrogen(peroxide); Oxyfull (TN); HOOH; hydrogen hydroperoxide; ACMC-20akqy; Nite White Excel 2; Oxydol (JP17); UNL-UNL; Hydrogen peroxide 15%; Hydrogen peroxide 35%; HYDROGEN-PEROXIDE; Hydrogen Peroxide, 50%; Hydrogen peroxide (8CI); MolMap_000025; bis(hydridooxygen)(O--O); EC 231-765-0; AC1L1A0N; 30 %Hydrogen peroxide(aq); CHEMBL71595; HYDROGEN PEROXIDE, ACS; [OH(OH)]; DTXSID2020715; Hydrogen peroxide, 6% in water; CTK2H7501; MHAJPDPJQMAIIY-UHFFFAOYSA-N; MolPort-003-927-052; Hydrogen peroxide (H2O2) (9CI); NSC19892; WLN: H2 O2 90%; Hydrogen Peroxide [Topical Solution]; NSC-19892; AKOS015856794; DB11091; LS-2428; RL04954; QTL1_000041; TR-037767; FT-0627133; C00027; D00008; Hydrogen peroxide solution, 3%, for microbiology; Hydrogen peroxide solution, for ultratrace analysis; Hydrogen peroxide solution, extra pure, 30.0-32.0%; Hydrogen peroxide solution, purum p.a., >=30% (RT); Hydrogen peroxide solution, purum p.a., >=35% (RT); I14-62939; Hydrogen peroxide solution, >=30%, for trace analysis; Hydrogen peroxide solution, SAJ first grade, >=30.0%; Hydrogen peroxide solution, tested according to Ph.Eur.; Hydrogen peroxide solution, 50 wt. % in H2O, stabilized; Hydrogen peroxide solution, JIS special grade, 30.0-35.5%; Hydrogen peroxide solution, 30 % (w/w) in H2O, contains stabilizer; Hydrogen peroxide solution, contains inhibitor, 35 wt. % in H2O; Hydrogen peroxide solution, p.a., ACS reagent, reag. ISO, 30.0%; Hydrogen peroxide, 29-32 wt. % in water, ACS, stabilized 50ml; Hydrogen Peroxide Solution, 30% (w/w), puriss. p.a., reag. ISO, reag. Ph. Eur.; Hydrogen peroxide solution, AR, contains sodium pyrophosphate as stabilizer, >=30 % (w/v); Hydrogen peroxide solution, contains ~200 ppm acetanilide as stabilizer, 3 wt. % in H2O; Hydrogen peroxide solution, contains inhibitor, 30 wt. % in H2O, ACS reagent; Hydrogen peroxide solution, LR, contains sodium pyrophosphate as stabilizer, >=30 % (w/v); Hydrogen peroxide solution, LR, contains sodium pyrophosphate as stabilizer, >=50 % (w/v); Hydrogen peroxide solution, meets analytical specification of Ph. Nord., 34.5-36.5%; Hydrogen peroxide solution, puriss. p.a., ACS reagent, not stabilized, >=30% (RT); Hydrogen peroxide solution, semiconductor grade MOS PURANAL(TM) (Honeywell 17937), >=30%; Hydrogen peroxide solution, semiconductor grade PURANAL(TM) (Honeywell 17948), >=30%; Hydrogen peroxide solution, semiconductor grade ULSI PURANAL(TM) (Honeywell 17024), >=30%; Hydrogen peroxide solution, semiconductor grade VLSI PURANAL(TM) (Honeywell 17606), >=30%; 218625-72-0; 37355-84-3; 66554-50-5; 97929-73-2; Hydrogen peroxide solution, contains inhibitor, 30 wt. % in H2O, meets USP testing specifications; Hydrogen peroxide solution, contains potassium stannate as inhibitor, 30-32 wt. % in water, semiconductor grade, 99.999% trace metals basis; Hydrogen peroxide, aqueous solutions with >40% but not >60% hydrogen peroxide (stabilized as necessary); Hydrogen peroxide, aqueous solutions with >40% but not >60% hydrogen peroxide (stabilized as necessary) [UN2014] [Oxidizer]; Hydrogen peroxide, aqueous solutions with not <20% but not >40% hydrogen peroxide (stabilized as necessary); Hydrogen peroxide, aqueous solutions with not <20% but not >40% hydrogen peroxide (stabilized as necessary) [UN2014] [Oxidizer]; Hydrogen peroxide, aqueous solutions with not <8% but <20% hydrogen peroxide (stabilized as necessary); Hydrogen peroxide, aqueous solutions with not <8% but <20% hydrogen peroxide (stabilized as necessary) [UN2984] [Oxidizer]; Hydrogen peroxide, stabilized or hydrogen peroxide aqueous solutions, stabilized with >60% hydrogen peroxide; Hydrogen peroxide, stabilized or hydrogen peroxide aqueous solutions, stabilized with >60% hydrogen peroxide [UN2015] [Oxidizer]; O-O
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 = 48222
NWOutput = Link to NWChem Output (download)
Datafiles:
image_resset: api/image_reset/48222
Calculation performed by Eric Bylaska - we13550.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 65.700000 seconds (0 days 0 hours 1 minutes 5 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 48222
iupac = hydrogen peroxide doublet radical
mformula = H1O2
inchi = InChI=1S/HO2/c1-2/h1H
inchikey = OUUQCZGPVNCOIJ-UHFFFAOYSA-N
esmiles = O[O] theory{ccsd(t)} xc{unknown} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} theory_base{dft} xc_base{b3lyp} basis_base{6-311++G(2d,2p)} mult{2}
calculation_type = ovc
theory = ccsd(t)
xc = unknown
basis = 6-311++G(2d,2p)
charge,mult = 0 2
energy = -150.667407 Hartrees
enthalpy correct.= 0.017961 Hartrees
entropy = 53.281 cal/mol-K
solvation energy = -6.599 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.551 kcal/mol
Honig cavity dispersion = 3.453 kcal/mol
ASA solvent accesible surface area = 138.116 Angstrom2
ASA solvent accesible volume = 131.092 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 3
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch O1 O2 1.32983
2 Stretch O2 H3 0.97511
3 Bend O1 O2 H3 105.31846
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 48222
iupac = hydrogen peroxide doublet radical
mformula = H1O2
InChI = InChI=1S/HO2/c1-2/h1H
smiles = O[O]
esmiles = O[O] theory{ccsd(t)} xc{unknown} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} theory_base{dft} xc_base{b3lyp} basis_base{6-311++G(2d,2p)} mult{2}
theory = ccsd(t)
xc = unknown
basis = 6-311++G(2d,2p)
charge = 0
mult = 2
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 18.08 eV
---- ----
--- -- ---
---- ----
---- ----
----------
---------- LUMO= 1.19 eV
HOMO= -5.93 eV ++++++++++
++++++++++
++++ ++++
++++++++++
++++++++++
-42.00 eV ++++++++++
spin eig occ ---------------------------- restricted -42.00 2.00 restricted -31.54 2.00 restricted -20.77 2.00 restricted -18.06 2.00 restricted -16.99 2.00 restricted -13.81 2.00 restricted -5.93 1.00 restricted 1.19 0.00 restricted 4.55 0.00 restricted 5.86 0.00 restricted 6.18 0.00 restricted 6.44 0.00 restricted 7.52 0.00 restricted 7.70 0.00 restricted 7.89 0.00 restricted 8.36 0.00 restricted 10.90 0.00 restricted 11.00 0.00 restricted 18.08 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 9 Total number of negative frequencies = 0 Number of lowest frequencies = 0 (frequency threshold = 500 ) Exact dos norm = 3.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 3.00 0.00 3.00 50.00 3.00 0.00 3.00 100.00 3.00 0.00 3.00 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 = 8.885 kcal/mol ( 0.014160) vibrational contribution to enthalpy correction = 8.902 kcal/mol ( 0.014185) vibrational contribution to Entropy = 0.063 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 = 0.014186 kcal/mol ( 8.902 kcal/mol)
- model vibrational DOS enthalpy correction = 0.014186 kcal/mol ( 8.902 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.063 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.063 cal/mol-k)
- original gas Energy = -150.667407 (-94545.224 kcal/mol)
- original gas Enthalpy = -150.649446 (-94533.954 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -150.649446 (-94533.954 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -150.649446 (-94533.954 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000085 ( 53.281 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000085 ( 53.281 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000085 ( 53.281 cal/mol-k,delta= 0.000)
- original gas Free Energy = -150.674761 (-94549.839 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -150.674761 (-94549.839 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -150.674761 (-94549.839 kcal/mol, delta= -0.000)
- original sol Free Energy = -150.685278 (-94556.439 kcal/mol)
- unadjusted DOS sol Free Energy = -150.685278 (-94556.439 kcal/mol)
- model DOS sol Free Energy = -150.685278 (-94556.439 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.014186 kcal/mol ( 8.902 kcal/mol)
- model vibrational DOS enthalpy correction = 0.014186 kcal/mol ( 8.902 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.064 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.064 cal/mol-k)
- original gas Energy = -150.667407 (-94545.224 kcal/mol)
- original gas Enthalpy = -150.649446 (-94533.954 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -150.649445 (-94533.953 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -150.649445 (-94533.953 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000085 ( 53.281 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000085 ( 53.282 cal/mol-k,delta= 0.001)
- model DOS gas Entropy = 0.000085 ( 53.282 cal/mol-k,delta= 0.001)
- original gas Free Energy = -150.674761 (-94549.839 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -150.674761 (-94549.839 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -150.674761 (-94549.839 kcal/mol, delta= -0.000)
- original sol Free Energy = -150.685278 (-94556.439 kcal/mol)
- unadjusted DOS sol Free Energy = -150.685278 (-94556.439 kcal/mol)
- model DOS sol Free Energy = -150.685278 (-94556.439 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.014188 kcal/mol ( 8.903 kcal/mol)
- model vibrational DOS enthalpy correction = 0.014188 kcal/mol ( 8.903 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.068 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.068 cal/mol-k)
- original gas Energy = -150.667407 (-94545.224 kcal/mol)
- original gas Enthalpy = -150.649446 (-94533.954 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -150.649444 (-94533.952 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -150.649444 (-94533.952 kcal/mol, delta= 0.001)
- original gas Entropy = 0.000085 ( 53.281 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000085 ( 53.286 cal/mol-k,delta= 0.005)
- model DOS gas Entropy = 0.000085 ( 53.286 cal/mol-k,delta= 0.005)
- original gas Free Energy = -150.674761 (-94549.839 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -150.674762 (-94549.840 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -150.674762 (-94549.840 kcal/mol, delta= -0.000)
- original sol Free Energy = -150.685278 (-94556.439 kcal/mol)
- unadjusted DOS sol Free Energy = -150.685279 (-94556.439 kcal/mol)
- model DOS sol Free Energy = -150.685279 (-94556.439 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 1.548
2 -0.000 0.604
3 -0.000 2.848
4 0.000 0.620
5 0.000 47.458
6 0.000 1.997
7 1165.390 11.178
8 1437.370 13.114
9 3615.680 10.632
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = OUUQCZGPVNCOIJ-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
21470 -38.350 -34.556 -35.639 -118.090 -55.129 AB + CD --> AD + BC "[O-]O[O] ^{-1} mult{2} + [HH] + [SHE] --> [OH] ^{-1} + O[O] ^{-1}"
21465 -38.350 -34.556 -35.639 -118.090 -55.129 AB + CD --> AD + BC "[O-]O[O] ^{-1} mult{2} + [HH] + [SHE] --> O[O] ^{-1} + [OH] ^{-1}"
21457 -58.885 -56.001 -57.334 -96.304 -55.038 AB + CD --> AD + BC "[O]O[O] + [HH] + [SHE] --> [OH] mult{2} + O[O] ^{-1}"
17209 -77.107 -73.507 -74.613 -105.899 -81.912 AB + CD --> AD + BC "Ozone + SHE + hydrogen gas --> O=[OH] + hydroxide"
8002 404.611 398.035 390.966 -255.260 37.105 AB --> A + B "OO --> O[O] + [SHE] + [H+]"
8001 404.611 398.035 390.966 -255.260 37.105 AB --> A + B "OO --> O[O] + [SHE] + [H+]"
5005 -51.892 -57.145 -64.062 100.531 -62.132 AB --> A + B "OO ^{-2} --> O[O] mult{2} + [H] ^{-1} + [SHE]"
5004 -51.892 -57.145 -64.062 100.531 -62.132 AB --> A + B "OO ^{-2} --> O[O] mult{2} + [H] ^{-1} + [SHE]"
2598 403.523 397.631 390.289 -255.421 36.268 AB --> A + B "OO --> O[O] + [SHE] + [H+]"
2597 403.523 397.631 390.289 -255.421 36.268 AB --> A + B "OO --> O[O] + [SHE] + [H+]"
1526 31.290 28.211 27.471 -0.635 26.836 AB + C --> AC + B "[O-][O] + CO --> O[O] + C[O-]"
1491 298.671 294.725 293.365 -164.304 129.061 AB + C --> AC + B "CC + O=O --> C[CH2] ^{-1} + O[O] ^{1}"
1129 23.531 21.181 19.481 -7.064 12.417 AB + C --> AC + B "CC theory{ccsd(t)} + [O][O] theory{ccsd(t)} --> C[CH2] theory{ccsd(t)} + O[O] theory{ccsd(t)}"
1128 54.372 52.005 50.305 -8.305 42.001 AB + C --> AC + B "CC theory{ccsd(t)} + [O][O] mult{3} theory{ccsd(t)} --> C[CH2] theory{ccsd(t)} + O[O] theory{ccsd(t)}"
1127 11.848 9.692 8.332 0.000 8.332 AB + C --> AC + B "CC theory{pspw4} + [O][O] theory{pspw4} --> C[CH2] theory{pspw4} + O[O] theory{pspw4}"
1126 13.277 10.927 9.227 -7.064 2.162 AB + C --> AC + B "CC + [O][O] --> C[CH2] + O[O]"
1125 51.959 49.769 48.407 0.000 48.407 AB + C --> AC + B "CC theory{pspw4} + [O][O] mult{3} theory{pspw4} --> C[CH2] theory{pspw4} + O[O] theory{pspw4}"
1124 51.879 49.512 47.813 -8.305 39.508 AB + C --> AC + B "CC + [O][O] mult{3} --> C[CH2] + O[O]"
1123 57.003 54.647 53.414 0.000 53.414 AB + C --> AC + B "C theory{pspw4} + [O][O] mult{3} theory{pspw4} --> [CH3] theory{pspw4} + O[O] theory{pspw4}"
1122 17.893 15.562 14.276 -7.147 7.128 AB + C --> AC + B "C + [O][O] --> [CH3] + O[O]"
1120 56.496 54.148 52.861 -8.387 44.474 AB + C --> AC + B "C + [O][O] mult{3} --> [CH3] + O[O]"
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
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.