Embedded Files
Summary of BH3 molecule optimization.
- What is the file type?
- output file: *log
- What is the calculation type?
- Optimization
- What is the calculation method?
- DFT calculation: B3LYP functional
- What is the basis set?
- 3-21G
- What is the final energy in atomic units (au)?
- -26.4622643291 A.U.
- What is the gradient?
- 0.000045073
- What is the dipole moment?
- 0.000 D
- What is the point group of your molecule?
- D3H
- How long did the calculation take?
- 13 sec (It depends on the performance of computer)
The GIF file of BH3 compared between with and without an optimization.
Plot of total energy (relative energy) and root mean square (RMS) gradient of BH3 optimized molecule.
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