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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Nov-2022 | DMA_C7_35_TS2_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | DEF2SVP | -1625.04121440; Eh | ||||
22-Nov-2022 | CH3_C4_35_TS1_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | DEF2SVP | -1530.58645412; Eh | ||||
22-Nov-2022 | DMA_C2-C6_35_product_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1758.81468393; Eh | ||||
22-Nov-2022 | OCH3_C2-C6_33_product_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1720.02742720; Eh | ||||
22-Nov-2022 | phenyl_C4_35_TS1_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | DEF2SVP | -1721.93196882; Eh | ||||
22-Nov-2022 | phenyl_C4_33_TS1_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | DEF2SVP | -1721.94800458; Eh | ||||
22-Nov-2022 | DMA_C2-C6_3_5_TS1_MN15_def2-QZVPP_SMD_chloroform_DLNPO-CCSDT_SIN | Ahmed, Yusef | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-QZVPP; def2-QZVPP/C | -1754.36410020; Eh | ||||
22-Nov-2022 | DMA_C2-C6_3_5_TS1_MN15_def2-QZVPP_gas_DLNPO-CCSDT_SINGLEPOINT | Ahmed, Yusef | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-QZVPP; def2-QZVPP/C | -1754.35523638; Eh | ||||
22-Nov-2022 | DMA_C2-C6_3_5_product_MN15_def2-QZVPP_SMD_chloroform_DLNPO-CCSDT | Ahmed, Yusef | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-QZVPP; def2-QZVPP/C | -1754.43340362; Eh | ||||
22-Nov-2022 | DMA_C2-C6_3_5_product_MN15_def2-QZVPP_gas_DLNPO-CCSDT_SINGLEPOIN | Ahmed, Yusef | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-QZVPP; def2-QZVPP/C | -1754.42628794; Eh |
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