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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/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/No_Al/Uncatalyzed/TS/Scan2 Scan2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | - | -0.217608961065; Eh | |||
 | 1-Dec-2017 | /Mechanisms/No_Al/Uncatalyzed/Scans/Scan_FC_Ep/2Ep 2Ep | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | - | - | -993.226903925; 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/Uncatalyzed/Scans/Scan_2 Scan_2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -456.786692283; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/Scans/Scan_Insertion/Cont Cont | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -3596.11255693; Eh | |||
 | 1-Dec-2017 | /Mechanisms/No_Al/Water_Catalyzed/Scans/Scan_Water_CC3/Ensemble Ensemble | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -801.435311807; Eh | |||
 | 1-Dec-2017 | /Mechanisms/No_Al/Water_Catalyzed/Scans/Scan_Water_CC3/Guess/Guess Guess | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -801.383432752; Eh | |||
 | 1-Dec-2017 | /Mechanisms/No_Al/Water_Catalyzed/Ensemble_Wat/TS_Guess/Guess2 Guess2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -533.297984094; Eh |
Results 10311-10320 of 104079 (Search time: 0.008 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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