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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Sep-2018 | 3a_Cl_fcO_ethyl_chloride_Hstrip_Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1249.28460674; eV | |||
 | 17-Sep-2018 | 3a_Cl_fcO_ethyl_chloride_Hstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | PBE+U | - | -1247.08105944; eV | |||
 | 12-Aug-2023 | /3a_Me 3a_me_IM1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1593.89829792; Eh | |||
 | 12-Aug-2023 | /3a_Me 3a_me_R | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1593.92422735; Eh | |||
 | 12-Aug-2023 | /3a_Me 3a_me_TS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-31G(D) | -1593.89644731; Eh | |||
 | 12-Aug-2023 | /3a_Me 3a_me_TS2_endo | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-31G(D) | -1593.85158439; Eh | |||
 | 12-Aug-2023 | /3a_Me 3a_me_TS2_exo | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-31G(D) | -1593.86740111; Eh | |||
 | 12-Aug-2023 | /3a_Me 4a_endo | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1593.89144154; Eh | |||
 | 12-Aug-2023 | /3a_Me 4a_exo | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1593.92845707; Eh | |||
 | 23-Oct-2019 | 3aa | Petter, Dunås | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | GEN | - | |||
 | 17-Jun-2022 | 3aa | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -1092.40444869; Eh | |||
 | 23-Oct-2019 | 3aa-PdH | Petter, Dunås | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | GEN | - | |||
 | 24-Oct-2019 | 3aa_PdH | Petter, Dunås | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | GEN | - | |||
 | 17-Sep-2018 | 3b_Cl_Cl_ethyl_chloride_Hstrip_Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1254.63833036; eV | |||
 | 17-Sep-2018 | 3b_Cl_Cl_ethyl_chloride_Hstrip_Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1255.78264594; eV | |||
 | 17-Sep-2018 | 3b_Cl_Cl_ethyl_chloride_Hstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | PBE+U | - | -1254.02787130; eV | |||
 | 12-Aug-2023 | /3b_tBu 3b_tbu_IM1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1711.77845074; Eh | |||
 | 12-Aug-2023 | /3b_tBu 3b_tbu_R | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1711.80423741; Eh | |||
 | 12-Aug-2023 | /3b_tBu 3b_tbu_TS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-31G(D) | -1711.77843108; Eh | |||
 | 12-Aug-2023 | /3b_tBu 3b_tbu_TS2_endo | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-31G(D) | -1711.73886707; Eh |