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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/Scans/Scan_FC3/Freq/Opt Opt | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -3596.10310135; Eh | |||
 | 1-Dec-2017 | /Mechanisms/No_Al/Uncatalyzed/Scans/Scan_2D Scan_2D | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | - | - | -0.194357908096; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/Scans/Scan_Ep_H Scan_Ep_H | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | RwB97XD | - | -1838.27808744; Eh | |||
 | 1-Dec-2017 | /Mechanisms/No_Al/Water_Catalyzed/TS_CC_2Water/TZDP/After After | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -878.163455104; Eh | |||
 | 1-Dec-2017 | /Mechanisms/No_Al/Uncatalyzed/TS TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -456.831055199; Eh | |||
 | 1-Dec-2017 | /Mechanisms/No_Al/Uncatalyzed/Scans/Scan_2_6 Scan_2_6 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | - | - | -456.694185898; Eh | |||
 | 1-Dec-2017 | /Mechanisms/No_Al/Uncatalyzed/Scans/Scan_2_2/FAIL FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -0.198476021153; Eh | |||
 | 1-Dec-2017 | /Mechanisms/No_Al/Water_Catalyzed/Ensemble_Wat/TS_Guess/Guess Guess | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -533.284195359; Eh | |||
 | 1-Dec-2017 | /Mechanisms/No_Al/Uncatalyzed/TS/TS_Guess TS_Guess | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -456.831281232; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/Scans/Scan_Insertion Scan_Insertion | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -3596.10992479; Eh |
Results 22701-22710 of 104508 (Search time: 0.013 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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