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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Feb-2021 | /GeomOpt_wB97XD M48 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GEN | -3927.12104022; Eh | ||||
28-Feb-2021 | /GeomOpt_wB97XD M50 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GEN | -3927.12307125; Eh | ||||
28-Feb-2021 | /GeomOpt_wB97XD M49 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GEN | -3927.12602936; Eh | ||||
28-Feb-2021 | /GeomOpt_wB97XD M52 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GEN | -3927.11406674; Eh | ||||
28-Feb-2021 | /GeomOpt_wB97XD M51 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GEN | -3927.12298836; Eh | ||||
28-Feb-2021 | /GeomOpt_wB97XD M53 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RwB97XD | GENECP GEN | -3927.1196641; Eh | ||||
28-Feb-2021 | /GeomOpt_wB97XD M41 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RwB97XD | GENECP GEN | -3927.1019228; Eh | ||||
28-Feb-2021 | /GeomOpt_wB97XD M43 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GEN | -3927.11676279; Eh | ||||
28-Feb-2021 | /GeomOpt_wB97XD M42 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GEN | -3927.11061176; Eh | ||||
28-Feb-2021 | /GeomOpt_wB97XD M45 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RwB97XD | GENECP GEN | -3927.0982144; Eh |
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