Issues

• Possible missing electron-mass correction in exact m/z values for negative ions (for QCXMS is it also in the second version??

  grimme-lab/QCxMS2#28 · Filter by author jouteurestaque opened on Sep 27, 2026

• -nots crashes with "file not found ... ts/nmode" in mcsimu.f90:349, regardless of rate-constant method

  grimme-lab/QCxMS2#26 · Filter by author sreekanth221998 opened on Aug 18, 2026
  2

• QCxMS2 Publication Reproducibility Issue

  grimme-lab/QCxMS2#25 · Filter by author hq9449 opened on Aug 3, 2026
  1

• Error in running calculation

  grimme-lab/QCxMS2#23 · Filter by author Gnomlos opened on Jul 1, 2026

• Hessian calculation failed, cannot find orca.g98.out in hess

  grimme-lab/QCxMS2#22 · Filter by author erikwangyu opened on May 5, 2026
  2

• CID mode setting in QCxMS2 1.2.0

  grimme-lab/QCxMS2#18 · Filter by author gorges97 opened on Jul 18, 2025
  5

• MSREACT/xTB Fails for Closed Shell Ion Fragments with Latest CREST and xTB

  grimme-lab/QCxMS2#15 · Filter by author ddepew opened on Jun 22, 2025
  1

• Segmentation fault when running QCxMS2 with qcxms2.toml input

  enhancement
  grimme-lab/QCxMS2#12 · Filter by author BK33333 opened on Apr 15, 2025
  1