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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 7-Dec-2021 | 53 | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | - | |||
![]() | 1-Jun-2022 | Int_U_1 | Laconsay, Croix | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | - | DEF2SVP | -1176.06789237; Eh | |||
![]() | 1-Jun-2022 | H_don_c7_me | Laconsay, Croix | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | - | DEF2SVP | -1715.97118308; Eh | |||
![]() | 1-Jun-2022 | D_don_c7_me | Laconsay, Croix | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | - | DEF2SVP | -1716.03305055; Eh | |||
![]() | 1-Jun-2022 | TS_H_I_acc_c7_me | Laconsay, Croix | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | - | DEF2SVP | -1637.44713078; Eh | |||
![]() | 1-Jun-2022 | TS_C_D_acc_c7_me | Laconsay, Croix | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | - | DEF2SVP | -1637.46599888; Eh | |||
![]() | 1-Jun-2022 | K_acc_c7_me | Laconsay, Croix | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | - | DEF2SVP | -1637.55241095; Eh | |||
![]() | 1-Jun-2022 | G_acc_c7_me | Laconsay, Croix | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | - | DEF2SVP | -501.836977081; Eh | |||
![]() | 1-Jun-2022 | C_acc_c7_me | Laconsay, Croix | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | - | DEF2SVP | -1637.47464756; Eh | |||
![]() | 1-Jun-2022 | TS_H_I_don | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | - | DEF2SVP | -1676.59525816; Eh |
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