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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
23-Dec-2023 | /CoTMP2_pathways/no-explicit-THF I5Co | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -2241.83293166; Eh | ||||
23-Dec-2023 | /CoTMP2_pathways/no-explicit-THF I4Co | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -2241.80082950; Eh | ||||
23-Dec-2023 | /CoTMP2_pathways/explicit-noncoordinating-THF 1Co | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -1194.41958009; Eh | ||||
23-Dec-2023 | /SO2Ph_CO2Bn_Comparison SF5_Radical | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UwB97XD | DEF2TZVP | -897.404494084; Eh | ||||
23-Dec-2023 | /CoTMP2_pathways/no-explicit-THF I2Co-SMD | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -1690.27358683; Eh | ||||
9-Oct-2023 | H3Ni4(3e) | Penas, Francesc | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GEN | -7855.41719405; Eh | ||||
9-Oct-2023 | H4Ni4(3e) | Penas, Francesc | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GEN | -7855.92493101; Eh | ||||
9-Oct-2023 | Ni4(2e) | Penas, Francesc | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GEN | -7853.82067940; Eh | ||||
23-Dec-2023 | /SO2Ph_CO2Bn_Comparison INT2_3 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UwB97XD | DEF2TZVP | -1833.11767492; Eh | ||||
23-Dec-2023 | /SO2Ph_CO2Bn_Comparison INT2_1 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UwB97XD | DEF2TZVP | -1833.08964080; Eh |
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