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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-May-2019 | TS6_m06sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM062X | - | -3176.7498742; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_3 I3_Si_Up_Trans_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -4046.94944034; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_3 T4Anti_Si_Up_Trans_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -4622.88540167; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_3 T4Syn_Si_Down_Trans_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Single point TS | RM062X | - | -4622.88828927; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_2 (3R,3aS)-Furanone | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -767.682290147; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_3 I3_Re_Down_Trans_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -4046.95336487; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_3 I2_Et3NHBF4_Cis_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -4763.65979202; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_3 I3_Si_Down_Trans_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -4046.95382283; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_2 T4Anti_Re_Up_Trans_2 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1818.79566000; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_3 T4Anti_Si_Down_Trans_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Single point TS | RM062X | - | -4622.88871741; Eh |
Results 391-400 of 467 (Search time: 0.002 seconds).