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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_C2-C6_3_5_INT_MN15_def2-QZVPP_gas_DLNPO-CCSDT_SINGLEPOINT | Ahmed, Yusef | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-QZVPP; def2-QZVPP/C | -1754.39349992; Eh | ||||
22-Nov-2022 | DMA_C2-C6_33_product_MN15_def2-QZVPP_gas | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2QZVPP | -1760.67814934; Eh | ||||
22-Nov-2022 | DMA_C2-C6_3_3_TS_MN15_def2-QZVPP_SMD_chloroform_DLNPO-CCSDT_SING | Ahmed, Yusef | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-QZVPP; def2-QZVPP/C | -1754.34440238; Eh | ||||
22-Nov-2022 | DMA_C2-C6_3_3_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 | -1754.42867444; Eh | ||||
22-Nov-2022 | DMA_C2_33_product_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1625.09283294; Eh | ||||
22-Nov-2022 | phenyl_C4_35_TS2_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | DEF2SVP | -1721.93600917; Eh | ||||
22-Nov-2022 | DMA_C4_35_reactant_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1625.10085801; Eh | ||||
22-Nov-2022 | DMA_C2-C6_33_TS_MN15_def2-QZVPP_SMD_chloroform | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | DEF2QZVPP | -1760.66469323; Eh | ||||
22-Nov-2022 | SCH3_C2-C6_33_product_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | DEF2SVP | -2365.72122634; Eh | ||||
22-Nov-2022 | OCH3_C2_35_reactant_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1605.71362789; Eh |
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