Benzylpyridinium_Thermometer_Ion_Fragmentation https://iochem-bd.bsc.es/browse/handle/100/197773 2026-04-07T17:16:59Z 2026-04-07T17:16:59Z Ieritano, Christian https://iochem-bd.bsc.es/browse/handle/100/197853 2021-05-07T12:54:01Z 2021-05-07T14:53:55Z

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 Ieritano, Christian https://iochem-bd.bsc.es/browse/handle/100/197852 2021-05-07T12:53:53Z 2021-05-07T14:53:48Z

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 Ieritano, Christian https://iochem-bd.bsc.es/browse/handle/100/197851 2021-05-07T12:53:46Z 2021-05-07T14:53:35Z

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 Ieritano, Christian https://iochem-bd.bsc.es/browse/handle/100/197850 2021-05-05T13:12:17Z 2021-05-05T15:12:13Z

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