From fcd82ea5fceb314e5719e4554ad6372b079e78d9 Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Fri, 15 May 2020 16:55:42 -0400 Subject: [PATCH 1/3] Update atom enthalpies for H, C, N, O, F, Cl, Br, I with data from ATcT --- input/quantum_corrections/data.py | 26 ++++++++++++-------------- 1 file changed, 12 insertions(+), 14 deletions(-) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 5ba8dedf64..95e69cb190 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -34,31 +34,29 @@ # Atom energy corrections to reach gas-phase reference state # Experimental enthalpy of formation at 0 K, 1 bar for gas phase -# See Gaussian thermo whitepaper at http://gaussian.com/thermo/ -# Note: These values are relatively old and some improvement may be possible by using newer values -# (particularly for carbon). -# However, care should be taken to ensure that they are compatible with the BAC values (if BACs are used) +# Data from the Active Thermochemical Tables (version 1.122g) +# Care should be taken that these values are compatible with the BAC values (if BACs are used) # He, Ne, K, Ca, Ti, Cu, Zn, Ge, Br, Kr, Rb, Ag, Cd, Sn, I, Xe, Cs, Hg, and Pb are taken from CODATA # Codata: Cox, J. D., Wagman, D. D., and Medvedev, V. A., CODATA Key Values for Thermodynamics, Hemisphere # Publishing Corp., New York, 1989. (http://www.science.uwaterloo.ca/~cchieh/cact/tools/thermodata.html) -atom_hf = {'H': 51.63, 'He': -1.481, - 'Li': 37.69, 'Be': 76.48, 'B': 136.2, 'C': 169.98, 'N': 112.53, 'O': 58.99, 'F': 18.47, 'Ne': -1.481, - 'Na': 25.69, 'Mg': 34.87, 'Al': 78.23, 'Si': 106.6, 'P': 75.42, 'S': 65.66, 'Cl': 28.59, - 'K': 36.841, 'Ca': 41.014, 'Ti': 111.2, 'Cu': 79.16, 'Zn': 29.685, 'Ge': 87.1, 'Br': 25.26, +atom_hf = {'H': 51.6334, 'He': -1.481, + 'Li': 37.69, 'Be': 76.48, 'B': 136.2, 'C': 170.028, 'N': 112.471, 'O': 58.9971, 'F': 18.464, 'Ne': -1.481, + 'Na': 25.69, 'Mg': 34.87, 'Al': 78.23, 'Si': 106.6, 'P': 75.42, 'S': 65.66, 'Cl': 28.5901, + 'K': 36.841, 'Ca': 41.014, 'Ti': 111.2, 'Cu': 79.16, 'Zn': 29.685, 'Ge': 87.1, 'Br': 28.1821, 'Kr': -1.481, - 'Rb': 17.86, 'Ag': 66.61, 'Cd': 25.240, 'Sn': 70.50, 'I': 24.04, 'Xe': -1.481, + 'Rb': 17.86, 'Ag': 66.61, 'Cd': 25.240, 'Sn': 70.50, 'I': 25.6111, 'Xe': -1.481, 'Cs': 16.80, 'Hg': 13.19, 'Pb': 15.17} # Thermal contribution to enthalpy for the atoms reported by Gaussian thermo whitepaper # This will be subtracted from the corresponding value in atom_hf to produce an enthalpy used in calculating # the enthalpy of formation at 298 K -atom_thermal = {'H': 1.01, 'He': 1.481, - 'Li': 1.1, 'Be': 0.46, 'B': 0.29, 'C': 0.25, 'N': 1.04, 'O': 1.04, 'F': 1.05, 'Ne': 1.481, - 'Na': 1.54, 'Mg': 1.19, 'Al': 1.08, 'Si': 0.76, 'P': 1.28, 'S': 1.05, 'Cl': 1.1, - 'K': 1.481, 'Ca': 1.481, 'Ti': 1.802, 'Cu': 1.481, 'Zn': 1.481, 'Ge': 1.768, 'Br': 1.481, +atom_thermal = {'H': 1.012, 'He': 1.481, + 'Li': 1.1, 'Be': 0.46, 'B': 0.29, 'C': 0.2512, 'N': 1.036, 'O': 1.037, 'F': 1.055, 'Ne': 1.481, + 'Na': 1.54, 'Mg': 1.19, 'Al': 1.08, 'Si': 0.76, 'P': 1.28, 'S': 1.054, 'Cl': 1.097, + 'K': 1.481, 'Ca': 1.481, 'Ti': 1.802, 'Cu': 1.481, 'Zn': 1.481, 'Ge': 1.768, 'Br': 2.930, 'Kr': 1.481, - 'Rb': 1.481, 'Ag': 1.481, 'Cd': 1.481, 'Sn': 1.485, 'I': 1.481, 'Xe': 1.481, + 'Rb': 1.481, 'Ag': 1.481, 'Cd': 1.481, 'Sn': 1.485, 'I': 1.577, 'Xe': 1.481, 'Cs': 1.481, 'Hg': 1.481, 'Pb': 1.481} # Spin orbit correction (SOC) in Hartrees From dae685176e691913563f3e93392f317de285aac5 Mon Sep 17 00:00:00 2001 From: Mark Payne Date: Mon, 18 Oct 2021 09:10:39 -0400 Subject: [PATCH 2/3] Update ATcT to 1.122r --- input/quantum_corrections/data.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 95e69cb190..4a5d24a9c8 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -34,15 +34,15 @@ # Atom energy corrections to reach gas-phase reference state # Experimental enthalpy of formation at 0 K, 1 bar for gas phase -# Data from the Active Thermochemical Tables (version 1.122g) +# Data from the Active Thermochemical Tables (version 1.122r) # Care should be taken that these values are compatible with the BAC values (if BACs are used) # He, Ne, K, Ca, Ti, Cu, Zn, Ge, Br, Kr, Rb, Ag, Cd, Sn, I, Xe, Cs, Hg, and Pb are taken from CODATA # Codata: Cox, J. D., Wagman, D. D., and Medvedev, V. A., CODATA Key Values for Thermodynamics, Hemisphere # Publishing Corp., New York, 1989. (http://www.science.uwaterloo.ca/~cchieh/cact/tools/thermodata.html) atom_hf = {'H': 51.6334, 'He': -1.481, - 'Li': 37.69, 'Be': 76.48, 'B': 136.2, 'C': 170.028, 'N': 112.471, 'O': 58.9971, 'F': 18.464, 'Ne': -1.481, - 'Na': 25.69, 'Mg': 34.87, 'Al': 78.23, 'Si': 106.6, 'P': 75.42, 'S': 65.66, 'Cl': 28.5901, + 'Li': 37.69, 'Be': 76.48, 'B': 136.2, 'C': 170.028, 'N': 112.471, 'O': 58.9971, 'F': 18.465, 'Ne': -1.481, + 'Na': 25.69, 'Mg': 34.87, 'Al': 78.23, 'Si': 107.7, 'P': 75.42, 'S': 65.66, 'Cl': 28.5901, 'K': 36.841, 'Ca': 41.014, 'Ti': 111.2, 'Cu': 79.16, 'Zn': 29.685, 'Ge': 87.1, 'Br': 28.1821, 'Kr': -1.481, 'Rb': 17.86, 'Ag': 66.61, 'Cd': 25.240, 'Sn': 70.50, 'I': 25.6111, 'Xe': -1.481, From 3dd4b92128a1fca96d3b4ad30cc06df2171f7e82 Mon Sep 17 00:00:00 2001 From: Mark Payne Date: Mon, 18 Oct 2021 13:35:49 -0400 Subject: [PATCH 3/3] Temp: Use Py branch for tests --- .github/workflows/CI.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 85f400b824..9be93bf0be 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -8,7 +8,7 @@ jobs: strategy: max-parallel: 5 env: # update this if needed to match a pull request on the RMG-database - RMG_PY_BRANCH: main + RMG_PY_BRANCH: update_atom_enthalpies defaults: run: shell: bash -l {0}