Browse Collection: Metallo-Organic_Electride_Li4EPc
https://iochem-bd.bsc.es/browse/handle/100/199256
Metallo-Organic_Electride_Li4EPc2024-03-29T06:37:35ZOptimized_structure_of_Li4EPc
https://iochem-bd.bsc.es/browse/handle/100/199260
Title: Optimized_structure_of_Li4EPc
Authors: Poddar, Arpita
Description: Coordinates of optimized geometry of Li4EPc (Geometry Optimization)2021-09-23T15:47:18ZFrequency_calculation_for_optimized_Li4EPc
https://iochem-bd.bsc.es/browse/handle/100/199259
Title: Frequency_calculation_for_optimized_Li4EPc
Authors: Poddar, Arpita
Description: Due to HPC maintenance issue, the opt+freq job for Li4EPc was not completed although geometry optimization for Li4EPc was completed properly. So i have attached frequency calculation file for Li4EPc separately.2021-09-23T15:47:14ZOptimized_structure_of_Li4EPc-4H2
https://iochem-bd.bsc.es/browse/handle/100/199258
Title: Optimized_structure_of_Li4EPc-4H2
Authors: Poddar, Arpita
Description: Coordinates of optimized geometry of Li4EPc-4H2 (Geometry opt+freq calculation)2021-09-23T15:47:11ZOptimized_structure_of_Li4EPc-8H2
https://iochem-bd.bsc.es/browse/handle/100/199257
Title: Optimized_structure_of_Li4EPc-8H2
Authors: Poddar, Arpita
Description: Coordinates of optimized geometry of Li4EPc-8H2 (Geometry opt + freq calculation)2021-09-23T15:47:07Z