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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Jun-2022 | TS_O_1 | Laconsay, Croix | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization TS | - | DEF2SVP | -1251.29917723; Eh | ||||
1-Jun-2022 | TS_C_J_don_c7_me | Laconsay, Croix | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | - | DEF2SVP | -1715.94858599; Eh | ||||
1-Jun-2022 | TS_C_H_acc_c7_me | Laconsay, Croix | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | - | DEF2SVP | -1637.46590256; Eh | ||||
1-Jun-2022 | TS_J_K_don | Laconsay, Croix | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | - | DEF2SVP | -1676.62082201; Eh | ||||
1-Jun-2022 | TS_C_H_don | Laconsay, Croix | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | - | DEF2SVP | -1676.62086461; Eh | ||||
1-Jun-2022 | TS_J_K_acc | Laconsay, Croix | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | - | DEF2SVP | -1598.13504430; Eh | ||||
1-Jun-2022 | TS_C_H_acc | Laconsay, Croix | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | - | DEF2SVP | -1598.12971612; Eh | ||||
1-Jun-2022 | TS_C_F_acc | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | - | DEF2SVP | -1598.13303101; Eh | ||||
1-Jun-2022 | TS_O_2 | Laconsay, Croix | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization TS | - | DEF2SVP | -1251.35120577; Eh | ||||
1-Jun-2022 | TS_H_I_acc_c7_me | Laconsay, Croix | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | - | DEF2SVP | -1637.44713078; Eh |
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