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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 22-Jul-2018 | /G09/G09_P1/UO2_2NO3_2H2O UO2_2NO3_2H2O | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G*; SDD | -1341.24131439; Eh | ||||
| 29-Feb-2016 | FCa-cis-trans-solv | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2464.25989930; Eh | ||||
| 22-Jul-2018 | /G09/G09_P303/UO2_NO3_2H2O UO2_NO3_2H2O | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G*; SDD | -1060.71341943; Eh | ||||
| 22-Jul-2018 | /G09/G09_P303/Int Int | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G*; SDD | -2961.01312432; Eh | ||||
| 22-Jul-2018 | /G09/G09_P1/Int Int | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G*; SDD | -2961.01312432; Eh | ||||
| 22-Jul-2018 | /G09/G09_P303/NO3 NO3 | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -280.462693957; Eh | ||||
| 24-Feb-2020 | /SupportingStructures/Profiles/M062X/Adducts W_W_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -152.872875832; Eh | ||||
| 11-Apr-2021 | /N_sulfonylguanidine n2-i2-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1259.87028264; Eh | ||||
| 22-Jul-2018 | /G09/G09_P303/UO2_OH_NO3_H2O UO2_OH_NO3_H2O | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G*; SDD | -1060.29703069; Eh | ||||
| 22-Jul-2018 | /G09/G09_P303/Product Product | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G*; SDD | -2959.73691550; Eh |
Results 2211-2220 of 104079 (Search time: 0.004 seconds).
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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