Browse Collection: Vanillin_benchmark Vanillin_benchmark https://iochem-bd.bsc.es/browse/handle/100/308166 2026-04-07T23:06:36Z 2026-04-07T23:06:36Z /Vibrational_frequencies Umbelliferone_(raman,_internal)_PBE0_6-311++G(2d,2p)_-_No_solvat Nicolaou, Michael https://iochem-bd.bsc.es/browse/handle/100/479327 2025-10-09T19:49:30Z 2025-10-09T21:48:01Z Title: /Vibrational_frequencies Umbelliferone_(raman,_internal)_PBE0_6-311++G(2d,2p)_-_No_solvat Authors: Nicolaou, Michael Abstract: Bond vibrational frequency (IR, Raman) and normal mode analysis calculation of optimised umbelliferone structure using PBE0/6-311++G(2d,2p), no solvation. 2025-10-09T21:48:01Z /Vibrational_frequencies Dihydrocoumarin_(raman,_internal)_PBE0_6-311++G(2d,2p)_-_No_solv Nicolaou, Michael https://iochem-bd.bsc.es/browse/handle/100/479326 2025-10-09T19:49:29Z 2025-10-09T21:48:02Z Title: /Vibrational_frequencies Dihydrocoumarin_(raman,_internal)_PBE0_6-311++G(2d,2p)_-_No_solv Authors: Nicolaou, Michael Abstract: Bond vibrational frequency (IR, Raman) and normal mode analysis calculation of optimised dihydrocoumarin structure using PBE0/6-311++G(2d,2p), no solvation. 2025-10-09T21:48:02Z /Vibrational_frequencies Coumarin_(raman,_internal)_PBE0_6-311++G(2d,2p)_-_No_solvation Nicolaou, Michael https://iochem-bd.bsc.es/browse/handle/100/479325 2025-10-09T19:49:29Z 2025-10-09T21:48:02Z Title: /Vibrational_frequencies Coumarin_(raman,_internal)_PBE0_6-311++G(2d,2p)_-_No_solvation Authors: Nicolaou, Michael Abstract: Bond vibrational frequency (IR, Raman) and normal mode analysis calculation of optimised coumarin structure using PBE0/6-311++G(2d,2p), no solvation. 2025-10-09T21:48:02Z /Vibrational_frequencies Estragole_(raman,_internal)_PBE0_6-311++G(2d,2p)_-_No_solvation Nicolaou, Michael https://iochem-bd.bsc.es/browse/handle/100/479324 2025-10-09T19:49:28Z 2025-10-09T21:48:02Z Title: /Vibrational_frequencies Estragole_(raman,_internal)_PBE0_6-311++G(2d,2p)_-_No_solvation Authors: Nicolaou, Michael Abstract: Bond vibrational frequency (IR, Raman) and normal mode analysis calculation of optimised estragole structure using PBE0/6-311++G(2d,2p), no solvation. 2025-10-09T21:48:02Z