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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 7-Apr-2019 | /Catalytic_cycle_1 T4Anti_Si_Down_Cis_1 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -2278.25714422; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_1 T4Syn_Si_Down_Cis_1 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -2278.24429473; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_1 I3_Si_Up_Cis_1 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1473.66228572; Eh | ||||
| 2-May-2019 | INT3noa_m06sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM062X | - | -2756.0277387; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_1 I5Anti_Si_Up_Trans_1 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -2278.28655131; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_1 T6Anti_Si_Up_Trans_1 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -2278.27843489; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_1 T5Anti_Si_Up_Trans_1 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM062X | - | -2278.26016321; Eh | ||||
| 2-May-2019 | INT4noa_m06sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM062X | - | -2679.6154596; Eh | ||||
| 2-May-2019 | INT4noa | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -2680.38656520; Eh | ||||
| 2-May-2019 | INT12 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -3177.65384282; Eh |
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- 294 Imine Condensation
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