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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Nov-2022 | Parent_33_TS_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | DEF2SVP | -1491.35705205; Eh | ||||
22-Nov-2022 | OH_C4_35_TS2_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | DEF2SVP | -1566.46486117; Eh | ||||
22-Nov-2022 | DMA_C2-C6_35_TS1_MN15_def2-QZVPP_gas | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | DEF2QZVPP | -1760.64018077; Eh | ||||
22-Nov-2022 | DMA_C2-C6_35_TS1_MN15_def2-QZVPP_SMD_chloroform | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | DEF2QZVPP | -1760.67880240; Eh | ||||
22-Nov-2022 | DMA_C2-C5_35_TS2_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | DEF2SVP | -1758.75026509; Eh | ||||
22-Nov-2022 | SCH3_C2-C5_35_TS1_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | DEF2SVP | -2365.67242474; Eh | ||||
22-Nov-2022 | CH3_C4_33_TS2_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | DEF2SVP | -1530.59971899; Eh | ||||
22-Nov-2022 | OCH3_C4_33_TS2_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | DEF2SVP | -1605.68722323; Eh | ||||
22-Nov-2022 | SH_C2-C6_35_TS2_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | DEF2SVP | -2287.22313898; Eh | ||||
22-Nov-2022 | OCH3_C2-C6_33_TS_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | DEF2SVP | -1719.97948980; Eh |
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