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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Nov-2022 | SH_C2-C5_33_TS_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | DEF2SVP | -2287.21440531; Eh | ||||
22-Nov-2022 | Parent_35_product_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1491.41337613; Eh | ||||
22-Nov-2022 | DMA_C2-C6_Pd_coordination_coord_to_C4_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; EM64M-G16RevA.03 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1758.76778397; Eh | ||||
22-Nov-2022 | OH_C4_35_product_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1566.50435617; Eh | ||||
22-Nov-2022 | SCH3_C2_35_INT_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1928.52686940; Eh | ||||
22-Nov-2022 | DMA_lpN_sigma_star_NBO_standard_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RMN15 | DEF2SVP | -213.3080996; Eh | ||||
22-Nov-2022 | SCH3_C2_35_product_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1928.56710570; Eh | ||||
22-Nov-2022 | DMA_C2-C6_35_reactant_MN15_def2-QZVPP_gas | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2QZVPP | -1760.67104108; Eh | ||||
22-Nov-2022 | NH2_C2-C5_35_product_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1601.91788159; Eh | ||||
22-Nov-2022 | OCH3_C2-C6_35_product_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1720.03453657; Eh |
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