https://iochem-bd.bsc.es/browse/handle/100/197773 Benzylpyridinium_Thermometer_Ion_Fragmentation 2026-04-07T17:31:40Z https://iochem-bd.bsc.es/browse/handle/100/197853 Title: /NBO pOEt_Ei_TS_NBO Authors: Ieritano, Christian Description: NBO output and fchk files are in the "additional files" in the download section due to file recognition issues. Output file in main entry is just a placeholder for the transition state. 2021-05-07T14:53:55Z https://iochem-bd.bsc.es/browse/handle/100/197852 Title: /NBO pOiPr_Ei_TS_NBO Authors: Ieritano, Christian Description: NBO output and fchk files are in the "additional files" in the download section due to file recognition issues. Output file in main entry is just a placeholder for the transition state. 2021-05-07T14:53:48Z https://iochem-bd.bsc.es/browse/handle/100/197851 Title: /NBO pOtBu_Ei_TS_NBO Authors: Ieritano, Christian Description: NBO output and fchk files are in the "additional files" in the download section due to file recognition issues. Output file in main entry is just a placeholder for the transition state. 2021-05-07T14:53:35Z https://iochem-bd.bsc.es/browse/handle/100/197850 Title: /Alcohols Benzyl_Alcohol_DFT Authors: Ieritano, Christian Description: DFT optimization and frequency calculation of benzyl alcohol at the wB97X-D3/def2-TZVPP level of theory 2021-05-05T15:12:13Z