LVPP sigma-profile database v25

v25 Release

This version includes:

• Over 2,500 .mol files (pre-optimized with UFF)
• Over 2,500 gas-phase optimized geometries at the DFT/B3LYP level, stored as .xyz files
• Over 2,500 .cosmo files computed with NWChem at the DFT/B3LYP/def2-SVPD level of theory

Notes:

• GAMESS and MOPAC files are now deprecated and are not included in this release

LVPP sigma-profile database (20.06)

20.06 release

New release including:

• 1874 mol files
• Reduced size gout files
• 1548 GAMESS computed COSMO files (gout)

PS. MOPAC files are now deprecated and were not included in this release.

LVPP sigma-profile database (18.07)

18.07 release including new mol files

LVPP sigma-profile database (18.07)

new mol files

LVPP sigma-profile database (18.03)

add new compounds

LVPP sigma-profile database (17.11)

New .mol files: ions

LVPP sigma-profile database (17.08)

README MOPAC - first version