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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Oct-2020 | TS-1-prime | Jamieson, Cooper | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D) | -1479.35671650; Eh | ||||
22-Oct-2020 | TS-1 | Jamieson, Cooper | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D) | -1479.36208495; Eh | ||||
22-Oct-2020 | TS-2-prime | Jamieson, Cooper | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D) | -1479.35671650; Eh | ||||
22-Oct-2020 | TS-2 | Jamieson, Cooper | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D) | -1479.36500391; Eh | ||||
19-Mar-2021 | Na2-TS | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3414.57637927; Eh | ||||
22-Mar-2020 | /wB97XD_BS1_optimized_structures ga_W_dmadtsa | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) SDDALL GEN | -2966.62128452; Eh | ||||
22-Mar-2020 | /wB97XD_BS1_optimized_structures w_pha_ts1 | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) SDDALL GEN | -2741.99155410; Eh | ||||
29-Mar-2020 | TS2-AsPh3 | Garcia Melchor, Max | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -13979.6884774; Eh | ||||
29-Mar-2020 | TS1-AsPh3 | Garcia Melchor, Max | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -13979.6908342; Eh | ||||
29-Mar-2020 | TS2-noAsPh3 | Garcia Melchor, Max | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -11051.5121270; Eh |
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