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Updated physical constants and atomic weights; fixed issues for unittests that this change introduced
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‎rmgpy/constants.py‎

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The constants defined in this module are listed in the table below:
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.. table:: Physical constants defined in the :mod:`rmgpy.constants` module
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Values updated November 2025 using exact values (when available) sourced from https://arxiv.org/pdf/2409.03787
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======================= =================== =========================================================== ============================================================
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Symbol Constant Value Description
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======================= =================== =========================================================== ============================================================
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:math:`E_\mathrm{h}` :data:`E_h` :math:`4.35974434 \times 10^{-18} \ \mathrm{J}` Hartree energy
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:math:`F` :data:`F` :math:`96485.3365 \ \mathrm{C/mol}` Faraday constant
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:math:`G` :data:`G` :math:`6.67384 \times 10^{-11} \ \mathrm{m^3/kg \cdot s^2}` Newtonian gravitational constant
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:math:`N_\mathrm{A}` :data:`Na` :math:`6.02214179 \times 10^{23} \ \mathrm{mol^{-1}}` Avogadro constant
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:math:`R` :data:`R` :math:`8.314472 \ \mathrm{J/mol \cdot K}` gas law constant
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:math:`a_0` :data:`a0` :math:`5.2917721092 \times 10^{-11} \ \mathrm{m}` Bohr radius
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:math:`c` :data:`c` :math:`299792458 \ \mathrm{m/s}` speed of light in a vacuum
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:math:`e` :data:`e` :math:`1.602176565 \times 10^{-19} \ \mathrm{C}` elementary charge
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:math:`g` :data:`g` :math:`9.80665 \ \mathrm{m/s^2}` standard acceleration due to gravity
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:math:`h` :data:`h` :math:`6.62606896 \times 10^{-34} \ \mathrm{J \cdot s}` Planck constant
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:math:`\hbar` :data:`hbar` :math:`1.054571726 \times 10^{-34} \ \mathrm{J \cdot s}` reduced Planck constant
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:math:`k_\mathrm{B}` :data:`kB` :math:`1.3806504 \times 10^{-23} \ \mathrm{J/K}` Boltzmann constant
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:math:`m_\mathrm{e}` :data:`m_e` :math:`9.10938291 \times 10^{-31} \ \mathrm{kg}` electron rest mass
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:math:`m_\mathrm{n}` :data:`m_n` :math:`1.674927351 \times 10^{-27} \ \mathrm{kg}` neutron rest mass
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:math:`m_\mathrm{p}` :data:`m_p` :math:`1.672621777 \times 10^{-27} \ \mathrm{kg}` proton rest mass
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:math:`m_\mathrm{u}` :data:`amu` :math:`1.660538921 \times 10^{-27} \ \mathrm{kg}` atomic mass unit
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:math:`E_\mathrm{h}` :data:`E_h` :math:`4.3597447222060 \times 10^{-18} \ \mathrm{J}` Hartree energy
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:math:`F` :data:`F` :math:`96 48533212 \ldots \ \mathrm{C/mol}` Faraday constant (exact)
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:math:`G` :data:`G` :math:`6.67430 \times 10^{-11} \ \mathrm{m^3/kg \cdot s^2}` Newtonian gravitational constant
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:math:`N_\mathrm{A}` :data:`Na` :math:`6.02214076 \times 10^{23} \ \mathrm{mol^{-1}}` Avogadro constant (exact)
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:math:`R` :data:`R` :math:`8.314462618 \ldots \ \mathrm{J/mol \cdot K}` gas law constant (exact)
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:math:`a_0` :data:`a0` :math:`5.29177210544 \ldots \times 10^{-11} \ \mathrm{m}` Bohr radius
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:math:`c` :data:`c` :math:`299792458 \ \mathrm{m/s}` speed of light in a vacuum (exact)
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:math:`e` :data:`e` :math:`1.602176634 \times 10^{-19} \ \mathrm{C}` elementary charge (exact)
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:math:`g` :data:`g` :math:`9.80665 \ \mathrm{m/s^2}` standard acceleration due to gravity (exact)
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:math:`h` :data:`h` :math:`6.62607015 \times 10^{-34} \ \mathrm{J \cdot s}` Planck constant (exact)
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:math:`\hbar` :data:`hbar` :math:`1.054571817 \times 10^{-34} \ \mathrm{J \cdot s}` reduced Planck constant (exact)
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:math:`k_\mathrm{B}` :data:`kB` :math:`1.380649 \times 10^{-23} \ \mathrm{J/K}` Boltzmann constant (exact)
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:math:`m_\mathrm{e}` :data:`m_e` :math:`9.1093837139 \times 10^{-31} \ \mathrm{kg}` electron rest mass
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:math:`m_\mathrm{n}` :data:`m_n` :math:`1.67492750056 \times 10^{-27} \ \mathrm{kg}` neutron rest mass
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:math:`m_\mathrm{p}` :data:`m_p` :math:`1.67262192595 \times 10^{-27} \ \mathrm{kg}` proton rest mass
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:math:`M_\mathrm{u}` :data:`M_u` :math:`1.0000000010531 \times 10^{-3} \ \mathrm{kg/mol}` molar mass constant
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:math:`m_\mathrm{u}` :data:`amu` :math:`1.66053906892 \times 10^{-27} \ \mathrm{kg}` atomic mass unit
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:math:`\pi` :data:`pi` :math:`3.14159 \ldots`
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======================= =================== =========================================================== ============================================================
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################################################################################
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#: The Hartree energy :math:`E_\mathrm{h}` in :math:`\mathrm{J}`
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E_h = 4.35974434e-18
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#: :math:`\pi = 3.14159 \ldots`
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pi = float(math.pi)
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#: The Avogadro constant :math:`N_\mathrm{A}` in :math:`\mathrm{mol^{-1}}`
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Na = 6.02214179e23
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Na = 6.02214076e23
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#: The gas law constant :math:`R` in :math:`\mathrm{J/mol \cdot K}`
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R = 8.314472
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#: The Bohr radius :math:`a_0` in :math:`\mathrm{m}`
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a0 = 5.2917721092e-11
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#: The Avogadro constant :math:`N_\mathrm{A}` in :math:`\mathrm{mol^{-1}}`
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Mu = 1.0000000010531e-3
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#: The atomic mass unit in :math:`\mathrm{kg}`
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amu = 1.660538921e-27
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#: The Boltzmann constant :math:`k_\mathrm{B}` in :math:`\mathrm{J/K}`
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kB = 1.380649e-23
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#: The speed of light in a vacuum :math:`c` in :math:`\mathrm{m/s}`
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c = 299792458
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#: The elementary charge :math:`e` in :math:`\mathrm{C}`
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e = 1.602176565e-19
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e = 1.602176634e-19
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#: The Planck constant :math:`h` in :math:`\mathrm{J \cdot s}`
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h = 6.62606896e-34
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h = 6.62607015e-34
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#: The reduced Planck constant :math:`\hbar` in :math:`\mathrm{J \cdot s}`
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hbar = 1.054571726e-34
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hbar = h / (2 * pi)
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#: The Boltzmann constant :math:`k_\mathrm{B}` in :math:`\mathrm{J/K}`
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kB = 1.3806504e-23
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#: The gas law constant :math:`R` in :math:`\mathrm{J/mol \cdot K}`
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R = kB * Na
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#: Vacuum permittivity
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epsilon_0 = 8.8541878188e-12
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#: The Bohr radius :math:`a_0` in :math:`\mathrm{m}`
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a0 = 5.29177210544e-11
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#: The Hartree energy :math:`E_\mathrm{h}` in :math:`\mathrm{J}`
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E_h = e**2 / (4 * pi * epsilon_0 * a0)
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#: Faradays Constant F in C/mol
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F = Na * e
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#: The atomic mass unit in :math:`\mathrm{kg}`
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amu = Mu / Na
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#: The mass of an electron :math:`m_\mathrm{e}` in :math:`\mathrm{kg}`
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m_e = 9.10938291e-31
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m_e = 9.1093837139e-31
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#: The mass of a neutron :math:`m_\mathrm{n}` in :math:`\mathrm{kg}`
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m_n = 1.674927351e-27
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m_n = 1.67492750056e-27
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#: The mass of a proton :math:`m_\mathrm{p}` in :math:`\mathrm{kg}`
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m_p = 1.672621777e-27
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#: :math:`\pi = 3.14159 \ldots`
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pi = float(math.pi)
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m_p = 1.67262192595e-27
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#: Faradays Constant F in C/mol
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F = 96485.3321233100184
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#: Vacuum permittivity
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epsilon_0 = 8.8541878128
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################################################################################
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