Browsing by Subject Reduction
Showing results 21 to 35 of 35
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Oct-2023 | Ni4(1e) | Penas, Francesc | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GEN | -7853.75034660; 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 | |||
 | 28-Jun-2023 | PC_N | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | GEN | -4251.74240743; Eh | |||
 | 28-Jun-2023 | PC_O | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | GEN | -4251.74294437; Eh | |||
 | 28-Jun-2023 | RC_N | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | GEN | -4251.78927650; Eh | |||
 | 28-Jun-2023 | RC_O | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | GEN | -4251.78291205; Eh | |||
 | 9-Oct-2023 | RuIIbpy3 | Penas, Francesc | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GEN | -1579.46354227; Eh | |||
 | 9-Oct-2023 | RuIIbpy3_e | Penas, Francesc | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GEN | -1579.56170257; Eh | |||
 | 9-Oct-2023 | RuIIIbpy3 | Penas, Francesc | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GEN | -1579.25564214; Eh | |||
 | 9-Oct-2023 | RuIIIbpy3_e | Penas, Francesc | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GEN | -1579.37874701; Eh | |||
 | 9-Oct-2023 | TEOA | Penas, Francesc | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | GEN | -517.915110045; Eh | |||
 | 28-Jun-2023 | TS1_N | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | GEN | -4251.73929273; Eh | |||
 | 28-Jun-2023 | TS2_N | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | GEN | -4251.71903502; Eh | |||
 | 28-Jun-2023 | TS3_N | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | GEN | -4251.72256834; Eh | |||
 | 28-Jun-2023 | TS_O | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | GEN | -4251.73723035; Eh |