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. 2020 Jun 30;16(8):5090–5104. doi: 10.1021/acs.jctc.0c00354

Table 4. Rate Coefficients for the H2S + Cl Reaction at Various Temperatures (Pressure = 1 atm)a,b.

T (K) VRC-VTSTin VTST-VTSTin PST-VTSTin
200 1.01 × 10–10 1.02 × 10–10 1.31 × 10–10
225 9.49 × 10–11 9.53 × 10–11 1.22 × 10–10
250 8.94 × 10–11 9.03 × 10–11 1.14 × 10–10
275 8.51 × 10–11 8.64 × 10–11 1.08 × 10–10
300 8.16 × 10–11 8.33 × 10–11 1.03 × 10–10
325 7.89 × 10–11 8.07 × 10–11 9.84 × 10–11
350 7.63 × 10–11 7.87 × 10–11 9.50 × 10–11
375 7.44 × 10–11 7.69 × 10–11 9.21 × 10–11
400 7.26 × 10–11 7.56 × 10–11 8.98 × 10–11
425 7.13 × 10–11 7.45 × 10–11 8.78 × 10–11
450 6.99 × 10–11 7.36 × 10–11 8.62 × 10–11
475 6.89 × 10–11 7.29 × 10–11 8.49 × 10–11
500 6.80 × 10–11 7.24 × 10–11 8.38 × 10–11
600 6.56 × 10–11 7.17 × 10–11 8.16 × 10–11
700 6.45 × 10–11 7.24 × 10–11 8.16 × 10–11
800 6.41 × 10–11 7.41 × 10–11 8.31 × 10–11
900 6.44 × 10–11 7.65 × 10–11 8.57 × 10–11
a

The various prefixes stand for the theoretical methods used to handle the barrierless entrance channel, while the VTSTin suffix means that the inner TS is handled with VTST in curvilinear internal coordinates. The barrierless exit channel is always treated with PST.

b

Values in cm3 molecule–1 s–1.