SUMMARY
The discussion centers around the search for a reliable dihedral angle database for computational chemistry, specifically for methyl formate. Users have reported unsuccessful attempts to find this data in the CRC handbook and NIST chemical database. The CCCBDB (Computational Chemistry Comparison and Benchmark DataBase) is highlighted as a valuable resource for tabulating ab initio and gas phase spectroscopic data, which may include the necessary dihedral angles.
PREREQUISITES
- Understanding of dihedral angles in molecular geometry
- Familiarity with computational chemistry concepts
- Knowledge of databases like CCCBDB and NIST
- Basic skills in coordinate system transformations
NEXT STEPS
- Explore the CCCBDB for dihedral angles and related spectroscopic data
- Research methods for visualizing molecular structures and dihedral angles
- Learn about the significance of dihedral angles in molecular dynamics simulations
- Investigate other databases that may contain dihedral angle information, such as the Cambridge Structural Database
USEFUL FOR
Researchers in computational chemistry, molecular modelers, and anyone involved in the study of molecular geometry and transformations will benefit from this discussion.