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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Apr-2020 | H2 | Garcia Melchor, Max | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -1.17505517307; Eh | ||||
28-Apr-2020 | NH2-BH2 | Garcia Melchor, Max | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -82.0200691210; Eh | ||||
28-Apr-2020 | TS1 | Garcia Melchor, Max | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1915.49048819; Eh | ||||
28-Apr-2020 | TS2 | Garcia Melchor, Max | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1998.71424446; Eh | ||||
28-Apr-2020 | TS3 | Garcia Melchor, Max | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1916.67830272; Eh | ||||
28-Apr-2020 | TS5 | Garcia Melchor, Max | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1997.54407607; Eh | ||||
28-Apr-2020 | TS4 | Garcia Melchor, Max | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1916.68733140; Eh | ||||
28-Apr-2020 | TS-assoc-NH_act | Garcia Melchor, Max | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -2163.67092640; Eh | ||||
28-Apr-2020 | TS-BH_act | Garcia Melchor, Max | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1915.47292821; Eh | ||||
10-Aug-2020 | Ru_N-AlCo3-Eoh-b3lyp-ls-pcmbb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7508.90080082; Eh |
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- 1523 Gaussian
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