Sentence examples for level of theory from inspiring English sources

Frequencies were calculated at the same level of theory to check the nature of optimized structures.

All calculations were carried out at the OT-ωB97XD/6 31G d,p) level OT-ωB97XD/6 31G d

Our academic discourse is so often abstracted to a level of theory that the real world remains unknown.

Excited-state energies were calculated at the TD-DFT OT-ωB97XD/6-31G d,p) level OT-ωB97XD/6-31G dhe ground-state (S0) geometries obtained at the OT-ωB97XD/6-31G(d,p) level of theory.

All geometries were fully optimised at the tuned ωB97XD/6 31G d,p) level of theory without any constraints.

The largest clusters were treated at the MP2/6-31G*//HF/6-31G* level of theory.

The calculations of the hyperpolarizabilities were performed at the same level of theory.

Geometries have been optimized by using density functional theory at B3LYP/6-31G** B3LYP/6-31G**ry.

The absorption spectra have been computed by using PCM-TDBHandHLYP/6-311 PCM-TDBHandHLYP/6-311 PCM-TDBHandHLYP/6-311

The ground state structures have been optimized by using DFT-B3LYP/6-31G** DFT-B3LYP/6-31G** DFT-B3LYP/6-31G**

All the geometry optimizations were carried out at DFT/LAV3P∗ level of theory.