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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2-May-2019 | INT4_m06sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM062X | - | -3100.3282563; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_4 I2I_Et3NHBF4_Cis_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1998.82340986; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_4 I1_Et3NHBF4_Cis_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1998.82338932; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_4 I2_Et3NHBF4_Cis_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1998.82347215; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_4 T2_Et3NHBF4_Cis_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1998.80332028; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_4 I2_Cis_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1282.11939917; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_4 I1_Trans_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1282.09376364; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_4 I1_Cis_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1282.09718875; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_4 T1_Trans_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1282.08456519; Eh | ||||
| 2-May-2019 | TS6 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | - | -3177.65375734; Eh |
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- 294 Imine Condensation
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