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1 I3, with only the chloride having a negative heat of formation.
2  the ab initio enthalpy, we calculated their heats of formation.
3 ws the calculation of experimentally unknown heats of formation.
4  aligned with the heat predicted by standard heats of formation.
5 ydrogenation (98 +/- 4 kcal mol(-1)) and the heat of formation (160 +/- 4 kcal mol(-1)) of acenaphthy
6 sensitivity (IS=2 J, FS=5 N), and calculated heat of formation (-421.0 kJ mol(-1)), combined with its
7 omparison to cyclopentyne, and its predicted heat of formation (98 kcal mol(-1)) and strain energy (5
8                                   The former heat of formation agreed with previous determinations, w
9             Performance parameters including heats of formation and detonation properties were calcul
10                                 Experimental heats of formation and enthalpies obtained from G4 calcu
11 he energetic performance from the calculated heats of formation and experimental densities indicates
12 del this reaction by fitting to experimental heats of formation and ionization potentials.
13 nergy (OSE) of 1, 172 +/- 9 kcal/mol for its heat of formation, and 23 +/- 9 kcal/mol for its pi bond
14 ng calorimetry, density, impact sensitivity, heat of formation, and detonation velocity and pressure
15 ility, acceptable oxygen balance, reasonable heat of formation, and excellent detonation properties,
16 ability, acceptable oxygen balance, positive heat of formation, and excellent detonation properties,
17 getic compounds exhibit good densities, high heats of formation, and excellent detonation velocity an
18 t high density, good thermal stability, high heats of formation, and moderate to good detonation prop
19                              The structures, heats of formation, and strain energies of diacetylene (
20               Room-temperature values of the heats of formation are also given using the calculated h
21                                 The standard heats of formation are calculated based on homodesmic an
22                                              Heats of formation are calculated in two ways with overa
23              Atomization energies at 0 K and heats of formation at 0 and 298 K are predicted for XeF(
24                              On the basis of heats of formation calculated with Gaussian 03 and combi
25                                     Based on heats of formation calculated with Gaussian 03 and combi
26  us to consider if satisfactory estimates of heat of formation could be easily derived from ab initio
27  3.0 kcal mol(-)(1), respectively) and their heats of formation (Delta(f)H degrees (1o, 1m, and 1p) =
28                        The difference in the heats of formation (DeltaDeltaH degrees (f) (23 - 1)) is
29                                The gas-phase heat of formation (DeltaH(f,298)) of the 1,3,5-tridehydr
30 henide and constitute the measurement of the heat of formation for 5-chloro-m-benzyne.
31                                          The heats of formation for all compounds were calculated wit
32 M level of theory, revealing highly positive heats of formation for all compounds.
33                                              Heats of formation for four conformers of this dianion w
34                                    Gas-phase heats of formation for the four butene oxide isomers are
35                               The calculated heats of formation for the neutral XeF(n)() fluorides ar
36               Then, the contributions to the heat of formation from the crystallized forms were subtr
37                                     Accurate heats of formation have been evaluated by computing ener
38                                              Heats of formation (HOF) were calculated (Gaussian 03) a
39 tion calculations for the endo isomer give a heat of formation in excellent agreement with the experi
40 onably be ascribed to a relative lowering of heat of formation in this ground-state conformation.
41 aromatic hydrocarbon had previously made its heat of formation inaccessible except by theoretical cal
42                                 The measured heat of formation indicates a third C-H bond dissociatio
43 mplexes while also improving the accuracy in heats of formation, ionization potentials, electron affi
44                       The 5-chloro-m-benzyne heat of formation is 116.2 +/- 3.7 kcal/mol.
45     Using direct calorimetric measurement of heats of formation, MAPbI3 is shown to be thermodynamica
46                               Its normalized heat of formation (NDeltaHf), experimentally determined
47 by 1.7 kcal/mol to reflect a revision to the heat of formation of (E)-azobenzene (which has significa
48 ethod is applied to the determination of the heat of formation of 1,3,5-trimethylenebenzene, which wa
49  g cm(-3) , while it is calculated to have a heat of formation of 398.3 kJ mol(-1) .
50 ported energetics for Iad gives the standard heat of formation of adsorbed methyl, DeltaH(f)(0)(CH3,a
51 f formation were combined with the published heat of formation of Co(CO)(3)NO to determine the substi
52 m theory and experiment, the 298 K gas-phase heat of formation of CpMn(CO)(3) is suggested to be -419
53                                            A heat of formation of crystalline SiO is computed; it is
54  information to experimentally establish the heat of formation of cyclobutadiene.
55 an estimate of 96 +/- 5 kcal mol(-1) for the heat of formation of cyclobutadiene.
56                                          The heat of formation of glyceraldehyde obtained from modifi
57 l for both values is limited by the reported heat of formation of I(ad).) This is the first direct me
58 ing a constant for a functional group to the heat of formation of its hydrocarbon precursor obtained
59        Homodesmotic reactions suggested that heat of formation of most of the newly designed carbenes
60                                          The heat of formation of the 1,3,5-tridehydrobenzene triradi
61  three experiments designed to establish the heat of formation of the 2-oxepinoxy radical.
62 the metal's bulk sublimation energy plus the heat of formation of the bulk oxide of the metal per mol
63                                              Heat of formation of the diradical was established measu
64              In such cases, the experimental heat of formation of the hydrocarbon precursor may be us
65 he surface free energy of the metals and the heat of formation of the metallic oxides.
66 ength of O, the tendency to oxidize, and the heat of formation of the oxide.
67                                          The heat of formation of the singlet state was estimated to
68 ene biradical (1.120 +/- 0.059 eV) to give a heat of formation of the triradical of 111.0 +/- 4.1 kca
69 eltaH(f,298) of 5-chloro-m-benzyne, give the heat of formation of the triradical.
70 We first calculated at the G3(MP2) level the heats of formation of 43 neutral alkybenzenes to predict
71   We report calorimetric measurements of the heats of formation of cobalt-aluminum hydrotalcite phase
72      Combining the measured onset with known heats of formation of Cp and Mn(+), the Cp-Mn(+) bond en
73                  These results lead to 298 K heats of formation of Cp(2)Mn(+) and CpMn(+) of 863 +/-
74               Based on this value, the 298 K heats of formation of CpMn(CO)(3)(+), CpMn(CO)(2)(+), Cp
75 mbined in thermodynamic cycles to derive the heats of formation of each of the radical anions and the
76                                          The heats of formation of several ground-state ketones and r
77 roduced, which results in the calculation of heats of formation of the above chemical species to with
78                                    Using the heats of formation of the fully dissociated products, C6
79                               The calculated heats of formation of the gas-phase molecules/ions at 0
80 ned from the TCID experiments, to derive the heats of formation of the neutral and ionic species.
81 bond energies for the neutral molecules, the heats of formation of the neutral BzCr(CO)n (n = 03) wer
82  corresponding hydroperoxides, we derive the heats of formation of the peroxyl radicals.
83                                          The heats of formation of these systems were obtained from i
84                                          The heats of formation of this "high-nitrogen" compounds wer
85                   A method for measuring the heats of formation of triradicals using energy-resolved
86 ion of the AIE(CH2=C=CHOO) and the propargyl heat of formation provides Delta f H(0)(o) (CH2=C=CHOO+)
87 iated products, C6H6, Cr+, and CO, the 298 K heats of formation the ionic BzCr(CO)n+ (n = 03) species
88 rization were determined and allow gas-phase heats of formation to be obtained.
89 ining 21 hydrocarbons having well-determined heats of formation via calculations of their enthalpies
90                                         This heat of formation was used to derive the bond dissociati
91                                              Heats of formation were also calculated from Benson grou
92                                        These heats of formation were combined with the published heat
93 o(CO)(2)NOPR(3) (R = CH(3) and C(2)H(5)) 0 K heats of formation were found to be -350 +/- 13 and -376
94 ning our calculated values for the gas-phase heat of formation with recent measurements of the heat o
95 ore than 360 species of experimentally known heats of formation with a mean average deviation of 0.75