|
1878 | 1878 | u""" |
1879 | 1879 | Experimental measurements |
1880 | 1880 |
|
1881 | | -Michael Röhrig and Heinz Georg Wagner |
1882 | | -A kinetic study about the reactions of NH(X3Σ−) with hydrocarbons part 1: Saturated hydrocarbons and acetaldehyde |
1883 | | -Berichte der Bunsengesellschaft für physikalische Chemie Volume 98, Issue 6, pages 858–863, June 1994 |
| 1881 | +Michael Rohrig and Heinz Georg Wagner |
| 1882 | +A kinetic study about the reactions of NH(X3\Sigma-) with hydrocarbons part 1: Saturated hydrocarbons and acetaldehyde |
| 1883 | +Berichte der Bunsengesellschaft fur physikalische Chemie Volume 98, Issue 6, pages 858-863, June 1994 |
1884 | 1884 | DOI: 10.1002/bbpc.19940980615 |
1885 | 1885 | """, |
1886 | 1886 | ) |
|
1903 | 1903 | u""" |
1904 | 1904 | Experimental measurements |
1905 | 1905 |
|
1906 | | -Michael Röhrig and Heinz Georg Wagner |
1907 | | -A kinetic study about the reactions of NH(X3Σ−) with hydrocarbons part 1: Saturated hydrocarbons and acetaldehyde |
1908 | | -Berichte der Bunsengesellschaft für physikalische Chemie Volume 98, Issue 6, pages 858–863, June 1994 |
| 1906 | +Michael Rohrig and Heinz Georg Wagner |
| 1907 | +A kinetic study about the reactions of NH(X3\Sigma-) with hydrocarbons part 1: Saturated hydrocarbons and acetaldehyde |
| 1908 | +Berichte der Bunsengesellschaft fur physikalische Chemie Volume 98, Issue 6, pages 858-863, June 1994 |
1909 | 1909 | DOI: 10.1002/bbpc.19940980615 |
1910 | 1910 | """, |
1911 | 1911 | ) |
|
1928 | 1928 | u""" |
1929 | 1929 | calculated at UQCISD(T)/6-311G** level |
1930 | 1930 | Zhen-Feng Xu and Jia-Zhong Sun |
1931 | | -Theoretical Study on the Reaction Path and Variational Rate Constant of the Reaction HNCO + NH → NCO + NH2 |
1932 | | -J. Phys. Chem. A, 1998, 102 (7), pp 1194–1199 |
| 1931 | +Theoretical Study on the Reaction Path and Variational Rate Constant of the Reaction HNCO + NH => NCO + NH2 |
| 1932 | +J. Phys. Chem. A, 1998, 102 (7), pp 1194-1199 |
1933 | 1933 | DOI: 10.1021/jp972959n |
1934 | 1934 | """, |
1935 | 1935 | ) |
|
1950 | 1950 | longDesc = |
1951 | 1951 | u""" |
1952 | 1952 | Rate comes from quantum calculation at CBS-QB3 level |
1953 | | -J. Phys. Chem. A 2016, 120, 8941−8948; doi: 10.1021/acs.jpca.6b09357 |
| 1953 | +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 |
1954 | 1954 | """, |
1955 | 1955 | ) |
1956 | 1956 |
|
|
1970 | 1970 | longDesc = |
1971 | 1971 | u""" |
1972 | 1972 | Rate comes from quantum calculation at CBS-QB3 level |
1973 | | -J. Phys. Chem. A 2016, 120, 8941−8948; doi: 10.1021/acs.jpca.6b09357 |
| 1973 | +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 |
1974 | 1974 | """, |
1975 | 1975 | ) |
1976 | 1976 |
|
|
1990 | 1990 | longDesc = |
1991 | 1991 | u""" |
1992 | 1992 | Rate comes from quantum calculation at CBS-QB3 level |
1993 | | -J. Phys. Chem. A 2016, 120, 8941−8948; doi: 10.1021/acs.jpca.6b09357 |
| 1993 | +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 |
1994 | 1994 | """, |
1995 | 1995 | ) |
1996 | 1996 |
|
|
2010 | 2010 | longDesc = |
2011 | 2011 | u""" |
2012 | 2012 | Rate comes from quantum calculation at CBS-QB3 level |
2013 | | -J. Phys. Chem. A 2016, 120, 8941−8948; doi: 10.1021/acs.jpca.6b09357 |
| 2013 | +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 |
2014 | 2014 | """, |
2015 | 2015 | ) |
2016 | 2016 |
|
|
2030 | 2030 | longDesc = |
2031 | 2031 | u""" |
2032 | 2032 | Rate comes from quantum calculation at CBS-QB3 level |
2033 | | -J. Phys. Chem. A 2016, 120, 8941−8948; doi: 10.1021/acs.jpca.6b09357 |
| 2033 | +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 |
2034 | 2034 | """, |
2035 | 2035 | ) |
2036 | 2036 |
|
|
2050 | 2050 | longDesc = |
2051 | 2051 | u""" |
2052 | 2052 | Rate comes from quantum calculation at CBS-QB3 level |
2053 | | -J. Phys. Chem. A 2016, 120, 8941−8948; doi: 10.1021/acs.jpca.6b09357 |
| 2053 | +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 |
2054 | 2054 | """, |
2055 | 2055 | ) |
2056 | 2056 |
|
|
2070 | 2070 | longDesc = |
2071 | 2071 | u""" |
2072 | 2072 | Rate comes from quantum calculation at CBS-QB3 level |
2073 | | -J. Phys. Chem. A 2016, 120, 8941−8948; doi: 10.1021/acs.jpca.6b09357 |
| 2073 | +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 |
2074 | 2074 | """, |
2075 | 2075 | ) |
2076 | 2076 |
|
|
2090 | 2090 | longDesc = |
2091 | 2091 | u""" |
2092 | 2092 | Rate comes from quantum calculation at CBS-QB3 level |
2093 | | -J. Phys. Chem. A 2016, 120, 8941−8948; doi: 10.1021/acs.jpca.6b09357 |
| 2093 | +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 |
2094 | 2094 | """, |
2095 | 2095 | ) |
2096 | 2096 |
|
|
2110 | 2110 | longDesc = |
2111 | 2111 | u""" |
2112 | 2112 | Rate comes from quantum calculation at CBS-QB3 level |
2113 | | -J. Phys. Chem. A 2016, 120, 8941−8948; doi: 10.1021/acs.jpca.6b09357 |
| 2113 | +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 |
2114 | 2114 | """, |
2115 | 2115 | ) |
2116 | 2116 |
|
|
2130 | 2130 | longDesc = |
2131 | 2131 | u""" |
2132 | 2132 | Rate comes from quantum calculation at CBS-QB3 level |
2133 | | -J. Phys. Chem. A 2016, 120, 8941−8948; doi: 10.1021/acs.jpca.6b09357 |
| 2133 | +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 |
2134 | 2134 | """, |
2135 | 2135 | ) |
2136 | 2136 |
|
|
2150 | 2150 | longDesc = |
2151 | 2151 | u""" |
2152 | 2152 | Rate comes from quantum calculation at CBS-QB3 level |
2153 | | -J. Phys. Chem. A 2016, 120, 8941−8948; doi: 10.1021/acs.jpca.6b09357 |
| 2153 | +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 |
2154 | 2154 | """, |
2155 | 2155 | ) |
2156 | 2156 |
|
|
2193 | 2193 | shortDesc = u"""Training reaction from kinetics library: SOxNOx""", |
2194 | 2194 | longDesc = |
2195 | 2195 | u""" |
2196 | | -D.F. Davidson, R.K. Hanson, Int. J. Chem. Kin., 1990, 22(8), 843–861, doi: 10.1002/kin.550220805 |
| 2196 | +D.F. Davidson, R.K. Hanson, Int. J. Chem. Kin., 1990, 22(8), 843-861, doi: 10.1002/kin.550220805 |
2197 | 2197 | """, |
2198 | 2198 | ) |
2199 | 2199 |
|
|
2237 | 2237 | u""" |
2238 | 2238 | P. Raghunath, N.T. Nghia, M.C. Lin, Advances in Quantum Chemistry, 2014, 69, 253-301, doi: 10.1016/B978-0-12-800345-9.00007-6 |
2239 | 2239 | p. 265 |
2240 | | -calculations done at the G2M(CC2)//B3LYP/6-311þþG(3df,2p) level of theoty |
| 2240 | +calculations done at the G2M(CC2)//B3LYP/6-311++G(3df,2p) level of theoty |
2241 | 2241 | """, |
2242 | 2242 | ) |
2243 | 2243 |
|
|
2252 | 2252 | u""" |
2253 | 2253 | P. Raghunath, N.T. Nghia, M.C. Lin, Advances in Quantum Chemistry, 2014, 69, 253-301, doi: 10.1016/B978-0-12-800345-9.00007-6 |
2254 | 2254 | p. 269 |
2255 | | -CCSD(T)//BHandHLYP/6-311þþG(3df,2p) level of theoty |
| 2255 | +CCSD(T)//BHandHLYP/6-311++G(3df,2p) level of theoty |
2256 | 2256 | Pressure independent at least up to 100 atm |
2257 | 2257 | """, |
2258 | 2258 | ) |
|
2358 | 2358 | longDesc = |
2359 | 2359 | u""" |
2360 | 2360 | Shock Tube |
2361 | | -H. Shiina, M. Oya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(6), 2136–2140, doi: 10.1021/jp952472j |
| 2361 | +H. Shiina, M. Oya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(6), 2136-2140, doi: 10.1021/jp952472j |
2362 | 2362 | """, |
2363 | 2363 | ) |
2364 | 2364 |
|
|
2371 | 2371 | shortDesc = u"""Training reaction from kinetics library: SOxNOx""", |
2372 | 2372 | longDesc = |
2373 | 2373 | u""" |
2374 | | -K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202–17206, doi: 10.1021/jp961252i |
| 2374 | +K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202-17206, doi: 10.1021/jp961252i |
2375 | 2375 | Shock Tube |
2376 | 2376 | T > 830 K |
2377 | 2377 | """, |
|
2386 | 2386 | shortDesc = u"""Training reaction from kinetics library: SOxNOx""", |
2387 | 2387 | longDesc = |
2388 | 2388 | u""" |
2389 | | -K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202–17206, doi: 10.1021/jp961252i |
| 2389 | +K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202-17206, doi: 10.1021/jp961252i |
2390 | 2390 | Shock Tube |
2391 | 2391 | T > 830 K |
2392 | 2392 | """, |
|
2443 | 2443 | shortDesc = u"""Training reaction from kinetics library: SOxNOx""", |
2444 | 2444 | longDesc = |
2445 | 2445 | u""" |
2446 | | -C.C. Hsu, M.C. Lin, A.M. Mebel, C.F. Melius, J. Phys. Chem. A, 1997, 101(1), 60–66, doi: 10.1021/jp962286t |
| 2446 | +C.C. Hsu, M.C. Lin, A.M. Mebel, C.F. Melius, J. Phys. Chem. A, 1997, 101(1), 60-66, doi: 10.1021/jp962286t |
2447 | 2447 | G2 and BAC-MP4 |
2448 | 2448 | """, |
2449 | 2449 | ) |
|
2500 | 2500 | longDesc = |
2501 | 2501 | u""" |
2502 | 2502 | Z.F. Xu, M.C. Lin, Int. J. Chem. Kin., 2003, 35(5), 184-190, doi: 10.1002/kin.10115 |
2503 | | -calculations done at the G2M//B3LYP/6−311+G(d,p) and G2M//MPW1PW91/6−311+G(3df,2p) levels of theory |
| 2503 | +calculations done at the G2M//B3LYP/6-311+G(d,p) and G2M//MPW1PW91/6-311+G(3df,2p) levels of theory |
2504 | 2504 | * There are two other pathways for the formation of these products, this is the fastest one. k_tot was also given in the paper. |
2505 | 2505 | """, |
2506 | 2506 | ) |
|
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