Description
Return electron parity from composition and net charge.
Computational chemistry separates composition and electron bookkeeping from basis conventions, coordinates, quadrature and energetic weights. A local exact count or unit conversion can be consistent without identifying a valid electronic state, optimized structure or normalized thermodynamic ensemble.
Return electron parity from composition and net charge.
When to use this tool
Use Molecular Charge Electron Count Parity when checking a supplied computational-chemistry count, coordinate, basis or weighting convention.
How to use the tool and how it works
- Enter atomicNumbers, atomCounts, netCharge. Keep parallel arrays aligned. Use the units and conventions below.
- Run the tool. Correct any format, range, or cross-field input error before interpreting the output.
- Read oddElectrons. Inspect oddElectrons before interpreting the associated values.
Return electron parity from composition and net charge. Require aligned positive whole atomicNumbers/nonnegative atomCounts and nonnegative sum(Z*count)-netCharge; compute that sum exactly and return whether odd.1
| Input field | Meaning and units | Accepted input |
|---|---|---|
| atomicNumbers | Atomic Numbers | Required. Array of safe integer; maximum items 256. |
| atomCounts | Atom Counts | Required. Array of safe integer; maximum items 256. |
| netCharge | Net Charge | Required. Safe integer. |
| Output field | Interpretation | Returned shape |
|---|---|---|
| oddElectrons | Odd Electrons | Required. Boolean. |
{
"input": {
"atomicNumbers": [
6,
1
],
"atomCounts": [
1,
4
],
"netCharge": 0
},
"output": {
"oddElectrons": false
}
}Limitations and assumptions
- Parity alone does not establish multiplicity, a valid molecule or a calculated electronic state.
- Inputs must satisfy both the field types and the cross-field conditions above. Invalid input causes an error; a successful false flag or documented placeholder is a different result.
- Numeric calculations use binary floating point unless exact decimal-integer arithmetic is explicitly stated. No hidden measurement tolerance or decimal rounding is added; nonfinite or out-of-contract results are rejected. Numeric signed-zero results are exported as zero.
Alternative or Complementary methods
Use a complete verified electronic-structure or statistical-mechanical model and compatible property/unit conventions for actual molecular inference.
References
Similar or alternative tools
- Nuclear Charge Electron Balance
Reconcile nuclear charge, net charge and supplied electron count.
- Orbital Occupation Parity
Return exact occupation count and electron parity.