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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Nov-2022 | /Molecules N2 | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) GEN | -109.487191964; Eh | |||
| 1-Nov-2022 | /Molecules NH3 | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D) GEN | -56.5454382993; Eh | |||
| 1-Nov-2022 | /Molecules LuH | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D) 6-31G(D) GEN | -327.214682861; Eh | |||
| 1-Nov-2022 | /Molecules Lutidine | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D) 6-31G(D) GEN | -326.826583657; Eh | |||
| 20-May-2024 | /TS_and_displacement_SiMe2Ph SiMe2Ph-forward_displacement | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2660.25652984; Eh | |||
| 20-May-2024 | /TS_and_displacement_SiMe2Ph SiMe2Ph-HSi-ts | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2660.25667797; Eh | |||
| 20-May-2024 | /Silanes SiMeOTMS2-opt-thf | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -1299.04677998; Eh | |||
| 20-May-2024 | /Silanes SiMe2PhH-opt-thf | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) GEN | -601.491144197; Eh | |||
| 20-May-2024 | /Silanes SiH3Ph-opt-thf | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) GEN | -522.848920899; Eh | |||
| 20-May-2024 | /Hydrides less_stable_hydride_with_coordinated_thf | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2291.15040064; Eh |
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