From b0dd5ee3965e3054b920fac295b3a2a408670879 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Fri, 16 Jun 2017 20:44:37 -0400 Subject: [PATCH] Corrected CO group in thermo/radical.py CO here is NOT carbon monoxide. It is a carbene with one lone pair on the C, ":C=O::" See https://github.com/ReactionMechanismGenerator/RMG-database/issues/195 --- rmgpy/test_data/testing_database/thermo/groups/radical.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/rmgpy/test_data/testing_database/thermo/groups/radical.py b/rmgpy/test_data/testing_database/thermo/groups/radical.py index a758828ef74..d12e2402d3c 100644 --- a/rmgpy/test_data/testing_database/thermo/groups/radical.py +++ b/rmgpy/test_data/testing_database/thermo/groups/radical.py @@ -8002,8 +8002,8 @@ label = "CO", group = """ -1 * Ct u0 p1 c-1 {2,T} -2 O4tc u0 p1 c+1 {1,T} +1 * CO u0 p1 {2,D} +2 O2d u0 p2 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -8496,7 +8496,7 @@ L5: CsJ2_S_singlet L4: CdJ2_singlet L5: CCdJ2_singlet - L4: CO + L5: CO L4: CdJ2-Sd_singlet L3: Oa_singlet L3: SiJ2_singlet