{"comment":{"position":null,"user":{"avatar_url":"https://secure.gravatar.com/avatar/ed9c6f37efee3217c2df00ea945ea5a7?d=https://a248.e.akamai.net/assets.github.com%2Fimages%2Fgravatars%2Fgravatar-140.png","gravatar_id":"ed9c6f37efee3217c2df00ea945ea5a7","url":"https://api.github.com/users/gmagoon","login":"gmagoon","id":94181},"updated_at":"2011-11-09T19:08:44Z","commit_id":"52a77b56fe4afde5732719e3c38893080be0bd9f","line":null,"url":"https://api.github.com/repos/GreenGroup/RMG-Java/comments/706112","body":"also works for resonance form of benzyl with exocyclic double-bond, to my pleasant surprise:\r\n<pre>\r\nbenzyl-A\r\n1 C 1 {2,S} {6,S}\r\n2 C 0 {1,S} {3,S} {7,D}\r\n3 C 0 {2,S} {4,D}\r\n4 C 0 {3,D} {5,S}\r\n5 C 0 {4,S} {6,D}\r\n6 C 0 {5,D} {1,S}\r\n7 C 0 {2,D}\r\n</pre>\r\n\r\n<pre>\r\nCreated new species: benzyl-A(1)\r\nChemFormula: C7H7J\r\n1  C 0 {2,B} {6,B} {8,S}\r\n2  C 0 {1,B} {3,B} {7,S}\r\n3  C 0 {2,B} {4,B} {9,S}\r\n4  C 0 {3,B} {5,B} {10,S}\r\n5  C 0 {4,B} {6,B} {11,S}\r\n6  C 0 {5,B} {1,B} {12,S}\r\n7  C 1 {2,S} {13,S} {14,S}\r\n8  H 0 {1,S}\r\n9  H 0 {3,S}\r\n10  H 0 {4,S}\r\n11  H 0 {5,S}\r\n12  H 0 {6,S}\r\n13  H 0 {7,S}\r\n14  H 0 {7,S}\r\n\r\nThe number of resonance isomers is 3\r\nThe NASA data is \r\n!Estimated by RMG using Group Additivity\r\n!Group:Cb-H        Group:Cb-Cs        Group:Cb-H        Group:Cb-H        Group:Cb-H        Group:Cb-H        Group:Cs-CbHHH        Radical:Benzyl_P        \r\nSPC(1)                  C   7H   7          G   250.000  5000.000   995.043    1\r\n 1.40943322E+01 2.25577039E-02-7.15628873E-06 1.04389666E-09-5.78641749E-14    2\r\n 1.74142727E+04-5.40319408E+01 2.82276587E+00 1.72956071E-02 7.70135727E-05    3\r\n-1.06427030E-07 3.97768708E-11 2.21610518E+04 1.28714058E+01                   4\r\n\r\nThermoData is \r\n48.21        72.88        25.81        33.78        40.51        46.02        54.27        60.08        70.03        \r\n symmetry number = 4\r\nC7H7J  H = 48.21\r\n</pre>","html_url":"https://github.com/GreenGroup/RMG-Java/commit/52a77b56fe#commitcomment-706112","id":706112,"created_at":"2011-11-09T19:08:44Z","path":null}}