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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
13-Jun-2022 | /Reaction_mechanism Alkene | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06L | DEF2SVP GEN | -196.357144090; Eh | ||||
13-Jun-2022 | /Reaction_mechanism Borane | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06L | DEF2SVP GEN | -411.513141102; Eh | ||||
15-Nov-2023 | /Cluster_M06-L TS5-6 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06L | DEF2TZVP DEF2SVP GEN | -4351.47564925; Eh | ||||
15-Nov-2023 | /Cluster_M06-L TS2-3 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06L | DEF2TZVP DEF2SVP GEN | -4544.48692737; Eh | ||||
15-Nov-2023 | /Cluster_M06-L I3 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06L | DEF2TZVP DEF2SVP GEN | -4544.50600655; Eh | ||||
15-Nov-2023 | /Cluster_M06-L I0 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06L | DEF2TZVP DEF2SVP GEN | -4278.73933423; Eh | ||||
15-Nov-2023 | /Cluster_M06-L TS9-10 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06L | DEF2TZVP DEF2SVP GEN | -4430.02903808; Eh | ||||
15-Nov-2023 | /Cluster_M06-L TS6-7 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06L | DEF2TZVP DEF2SVP GEN | -4351.46282753; Eh | ||||
15-Nov-2023 | /Cluster_M06-L Me2CO | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06L | DEF2SVP GEN | -192.986236451; Eh | ||||
14-Sep-2023 | /Vanillin_benchmark Vanillin_(freq)_-_M06-L_6-311++G(2d,2p)_-_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06L | 6-311++G(2D,2P) | -535.416441017; Eh |
Results 1-10 of 10 (Search time: 0.001 seconds).