Table 2: Comparison of calculated entropies for C7H16 radical species.

Species ( ) (cal mol−1 K−1)
298 K400 K500 K600 K800 K1000 K1500 K

cjcccccc (3)106.41117.09127.56137.78156.96174.30210.56
111.59124.23135.91146.99167.34185.53223.52
ccjccccc (9)106.14116.68126.95136.97155.82172.92208.88
111.06123.37134.81145.70165.82183.88221.72
cccjcccc (9)106.55117.35127.71137.75156.53173.54209.33
111.44123.64135.05145.92166.01184.05221.87
ccccjccc (9)106.57117.39127.76137.81156.58173.58209.34
110.88123.28134.81145.77165.95184.04221.90

cjc2cccc (9)105.12116.02126.60136.86156.03173.31209.45
107.08120.13132.07143.30163.83182.10220.15
ccj2cccc (54)103.43113.75123.76133.55152.04168.88204.51
106.93118.99130.23140.95160.84178.75216.42
cc2cjccc (27)103.94114.91125.37135.44154.20171.13206.77
106.72119.40131.11142.17162.47180.60218.48
cc2ccjcc (27)102.28113.40124.04134.28153.30170.42206.31
105.78118.51130.29141.42161.83180.05218.06
cc2cccjc (27)103.36114.13124.51134.58153.41170.46206.31
106.40119.07130.75141.80162.10180.26218.20
cc2ccccj (9)103.60114.48125.04135.28154.44171.71207.88
107.25120.04131.87143.05163.55181.82219.90

cjc2c2cc (27)102.45113.64124.28134.53153.59170.79206.91
102.42115.48127.48138.77159.39177.72215.86
ccj2c2cc (81)102.41113.00123.25133.19151.82168.72204.36
103.60115.88127.29138.14158.18176.18213.94
cc2cj2cc (81)102.01112.63122.80132.62151.00167.67202.97
103.90116.05127.38138.19158.15176.08213.73
cc2c2jcc (27)101.47112.59123.24133.50152.62169.86206.01
102.16115.33127.38138.69159.33177.66215.80
cc2c2cjc (81)100.32111.32121.90132.10151.07168.18204.10
100.27113.36125.38136.67157.25175.55213.63
cc2c2ccj (27)101.71112.87123.53133.78152.84170.03206.08
102.51115.67127.69138.97159.53177.82215.88

Values are from SMCPS/VIBIR and SMCPS/ROTATOR (in bold). Symmetry values are given in parenthesis for our methods.