xTB6.7.1 edcfbbe39d411edc225e27315fbda3a204ddb023 official Intel2024-07-22 binary; unchanged xtb/6.7.1 module. Own neutral molecular inputs, native CLI calculations, no DFT. GFN2 optimized water used by all water properties. Qualified input/output subset only; no executable/restart/credentials/customer data. Wrong-method and misleading-output exploratory conditions retained privately. PTB properties are single-point responses; its zero total energy is a placeholder. Raman frequencies use GFN2 Hessian and PTB intensities. Raw LMO coordinates, not protonation-expanded printed LP markers, represent original charge centres. GFN1 STM is a fixed isolated-molecule model, not a substrate/tip experiment. Small teaching systems are not converged material-property predictions. Core calculation data are reused for plots/archives without repeating science.
