diff --git a/input/thermo/libraries/thermo_DFT_CCSDTF12_BAC.py b/input/thermo/libraries/thermo_DFT_CCSDTF12_BAC.py index 5a29cca861..a0e5c08391 100644 --- a/input/thermo/libraries/thermo_DFT_CCSDTF12_BAC.py +++ b/input/thermo/libraries/thermo_DFT_CCSDTF12_BAC.py @@ -3920,11 +3920,7 @@ """ Calculated by A. Grinberg Dana using ARC 1.1.0 -Conformers: apfd/def2svp -Optimization: wb97xd/def2tzvp (using a fine grid) -Frequencies: wb97xd/def2tzvp -Single point: ccsd(t)-f12/cc-pvtz-f12 -Rotor scans: wb97xd/def2tzvp +CCSD(T)-T12/cc-pVTZ-F12//wb97xd/def2tzvp + BAC ! This species is predicted to be relatively stable by RMG's GAV (see RMG-Py/issues/1877), ! where in fact it is very high in energy. @@ -3934,8 +3930,6 @@ ! and that these species shouldn't normally be included in the core ! (so a lower calculation level would have also been suffice). -Bond corrections: {'C-H': 6, 'C=C': 1, 'O-O': 1, 'N-O': 1, 'C-C': 2, 'C=N': 1} - 1D rotors: * Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: inconsistent scan pivots: [5, 6], dihedral: [4, 5, 6, 8], rotor symmetry: 3, max scan energy: 7.17 kJ/mol @@ -3959,3 +3953,45 @@ H 0.41224500 -3.31201200 -1.78411800 """, ) + +entry( + index = 148, + label = "HOCOH", + molecule = +""" +multiplicity 1 +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p1 c-1 {1,S} {3,D} +3 O u0 p1 c+1 {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.98163,0.00111378,3.80377e-05,-7.04881e-08,4.14474e-11,-26544.1,5.78756], Tmin=(10,'K'), Tmax=(517.227,'K')), + NASAPolynomial(coeffs=[2.85624,0.0134152,-8.07266e-06,2.3947e-09,-2.81279e-13,-26475.8,10.0097], Tmin=(517.227,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-220.706,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (99.7737,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Calculated by A. Grinberg Dana using ARC 1.1.0 + +CCSD(T)-T12/cc-pVTZ-F12//B2PLYPD3/Def2-TZVP + BAC + +External symmetry: 1, optical isomers: 1 +Two identical hindered rotors were considered + +Geometry: +O -1.05034900 0.24912800 -0.01316200 +C 0.00024400 -0.55633600 -0.01313900 +O 1.05074600 0.24898900 0.00722000 +H -1.82814100 -0.32083300 -0.02790400 +H 1.82860300 -0.32107400 0.00756800 +""", +)