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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
10-Jan-2020 | co2 | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | - | VSTO-6G ZDO | -0.134770358358; Eh | ||||
10-Jan-2020 | propylene_oxide | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | - | VSTO-6G ZDO | - | ||||
10-Jan-2020 | tmabr | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | - | VSTO-6G ZDO | - | ||||
22-Jul-2018 | /G09/G09_P1/UO2_NO3_2H2O UO2_NO3_2H2O | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G*; SDD | -1060.71341943; Eh | ||||
4-Oct-2021 | L_S | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2507.53919772; Eh | ||||
11-Feb-2022 | /Pathway_c4c5_nocat Int1A | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -3226.23156897; Eh | ||||
11-Feb-2022 | /Pathway_c4c5_nocat TS1A | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -3226.22114628; Eh | ||||
11-Feb-2022 | /Pathway_c4c5_nocat TS2A | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -3226.23165807; Eh | ||||
11-Feb-2022 | /Pathway_c4c5_cat Int4_k2_OH | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -4796.29107422; Eh | ||||
11-Feb-2022 | /Pathway_c4c5_cat Int5_k1 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -4796.29893899; Eh |
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- 1360 Homogeneous catalysis
- 1089 Carbon dioxide fixation
- 832 Reaction mechanisms
- 723 Alcohols
- 701 Aluminum
- 701 Cyclic carbonates
- 701 Epoxy-alcohols
- 701 Glycidol
- 701 IR spectroscopy
- 701 NMR spectroscopy
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