diff --git a/input/thermo/libraries/CO2RR_Adsorbates_Ag111.py b/input/thermo/libraries/CO2RR_Adsorbates_Ag111.py index 2d84ebe246..03925ca816 100644 --- a/input/thermo/libraries/CO2RR_Adsorbates_Ag111.py +++ b/input/thermo/libraries/CO2RR_Adsorbates_Ag111.py @@ -88,35 +88,8 @@ """, ) - entry( index = 2, - label = "HCOOH", - molecule = -""" -1 O u0 p2 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 O u0 p2 c0 {2,S} {5,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {3,S} -""", - thermo = NASA( - polynomials = [ - NASAPolynomial(coeffs=[13.9828152, 8.07094773e-05, -1.53259344e-07, 1.32648986e-10, -4.32758868e-14, -50413.5699, -21.9105715], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[13.9995921, -1.26354032e-06, 2.44635089e-09, -1.40132815e-12, 2.64862147e-16, -50416.4578, -21.9885437], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), -), - shortDesc = u"""HCOOH""", - longDesc = -u""" -""", -) - - -entry( - index = 3, label = "COHX", molecule = """ @@ -141,7 +114,7 @@ entry( - index = 4, + index = 3, label = "CHOHX", molecule = """ @@ -167,7 +140,7 @@ entry( - index = 5, + index = 4, label = "COOHX", molecule = """ @@ -193,7 +166,7 @@ entry( - index = 6, + index = 5, label = "HCOOX", molecule = """ @@ -219,7 +192,7 @@ entry( - index = 7, + index = 6, label = "CX", molecule = """ @@ -242,7 +215,7 @@ entry( - index = 8, + index = 7, label = "CH3X", molecule = """ @@ -268,7 +241,7 @@ entry( - index = 9, + index = 8, label = "CHOX", molecule = """ @@ -291,35 +264,8 @@ """, ) - entry( - index = 10, - label = "CH4", - molecule = -""" -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -""", - thermo = NASA( - polynomials = [ - NASAPolynomial(coeffs=[13.9828152, 8.07094773e-05, -1.53259344e-07, 1.32648986e-10, -4.32758868e-14, -11094.9704, -22.9645165], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[13.9995921, -1.26354032e-06, 2.44635089e-09, -1.40132815e-12, 2.64862147e-16, -11097.8583, -23.0424887], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), -), - shortDesc = u"""CH4""", - longDesc = -u""" -""", -) - - -entry( - index = 11, + index = 9, label = "CH2X", molecule = """ @@ -344,7 +290,7 @@ entry( - index = 12, + index = 10, label = "CH2OHX", molecule = """ @@ -368,4 +314,3 @@ u""" """, ) -