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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
29-Dec-2023 | HpSR-MeCN | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D,P) 6-31+G(D,P) GEN | -1234.93722298; Eh | ||||
29-Dec-2023 | HpRS-MeCN | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D,P) 6-31+G(D,P) GEN | -1234.93876857; Eh | ||||
29-Dec-2023 | HSS-MeCN | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D,P) 6-31+G(D,P) GEN | -1234.94837760; Eh | ||||
23-Dec-2023 | /Reactant_Common_Intermediates 35 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVP | -934.888830993; Eh | ||||
23-Dec-2023 | /Propagation anti_1 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVP | -2291.64195331; Eh | ||||
23-Dec-2023 | /Reactant_Common_Intermediates Propellane | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVP | -193.809781014; Eh | ||||
23-Dec-2023 | /Propagation syn_1 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVP | -2291.64671906; Eh | ||||
23-Dec-2023 | /Propagation trans_17 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVP | -1832.19733056; Eh | ||||
23-Dec-2023 | /Propagation cis_17 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVP | -1832.19871913; Eh | ||||
23-Dec-2023 | /Radical_addition_comparison 52 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVP | -974.189161211; Eh |
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