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GiaoNmrResult

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Struct GiaoNmrResult 

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pub struct GiaoNmrResult {
Show 15 fields
    pub nucleus: String,
    pub target_atomic_number: u8,
    pub method: String,
    pub basis_set: String,
    pub charge: i32,
    pub multiplicity: u32,
    pub scf_converged: bool,
    pub scf_iterations: usize,
    pub total_energy_hartree: f64,
    pub n_basis: usize,
    pub n_target_atoms: usize,
    pub chemical_shifts: Vec<f64>,
    pub shieldings: Vec<GiaoNmrEntry>,
    pub fallback_elements: Vec<u8>,
    pub notes: Vec<String>,

}
Expand description

Result of a high-level SCF-backed GIAO NMR calculation.

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§nucleus: String§target_atomic_number: u8§method: String§basis_set: String§charge: i32§multiplicity: u32§scf_converged: bool§scf_iterations: usize§total_energy_hartree: f64§n_basis: usize§n_target_atoms: usize§chemical_shifts: Vec<f64>§shieldings: Vec<GiaoNmrEntry>§fallback_elements: Vec<u8>§notes: Vec<String>

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impl Clone for GiaoNmrResult

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fn clone(&self) -> GiaoNmrResult

Returns a duplicate of the value. Read more
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fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source. Read more
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impl Debug for GiaoNmrResult

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fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter. Read more
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impl<'de> Deserialize<'de> for GiaoNmrResult

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fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>
where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer. Read more
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impl Serialize for GiaoNmrResult

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fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error>
where __S: Serializer,

Serialize this value into the given Serde serializer. Read more

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unsafe fn clone_to_uninit(&self, dest: *mut u8)

🔬This is a nightly-only experimental API. (clone_to_uninit)
Performs copy-assignment from self to dest. Read more
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