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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-Aug-2023 | /3b_tBu 3b_tbu_TS2_exo | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-31G(D) | -1711.75319103; Eh | |||
 | 12-Aug-2023 | /3b_tBu 4b_endo | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1711.77831568; Eh | |||
 | 12-Aug-2023 | /3b_tBu 4b_exo | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1711.81492232; Eh | |||
 | 5-Jul-2023 | 3c | DeSnoo, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -470.250777117; Eh | |||
 | 15-Jan-2019 | 3c_Cl_Cl_ethyl_chloride_HClstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | DFT | - | -1254.25428312; eV | |||
 | 12-Aug-2023 | /3c_iPr 3c_ipr_R | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1672.51398028; Eh | |||
 | 12-Aug-2023 | /3c_iPr 3c_ipr_TS2_endo | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-31G(D) | -1672.44353790; Eh | |||
 | 12-Aug-2023 | /3c_iPr 3c_ipr_TS2_exo | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-31G(D) | -1672.46130334; Eh | |||
 | 15-Nov-2022 | 3F-m(solid)_2c | Castro, Abril C. | ADF; 2019 | Single point NMR | PBE | TZ2P | - | |||
 | 15-Nov-2022 | 3F-m(solv)_2c | Castro, Abril C. | ADF; 2019 | Single point NMR | PBE | TZ2P | - | |||
 | 15-Nov-2022 | 3F-m(solv)_OPT | Castro, Abril C. | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE; RPBEPBE | GENECP | -2155.515862; Eh | |||
 | 15-Nov-2022 | 3F_GIPAW | Castro, Abril C. | QuantumEspresso; 7.0 | Single point | PBE | PAW | -55536.730146; eV | |||
 | 5-May-2020 | /3Fe/E_h2o_h2o_ii 3Fe_H2O-HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1272.99998126; Eh | |||
 | 5-May-2020 | /3Fe/E_h2o_h2o_iii 3Fe_H2O-III-HSb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1272.80584412; Eh | |||
 | 5-May-2020 | /3Fe/E_o_h2o_iv/HS 3Fe_O-HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1271.71819974; Eh | |||
 | 5-May-2020 | /3Fe/E_o_h2o_iv/LS 3Fe_O-LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1271.73071742; Eh | |||
 | 5-May-2020 | /3Fe/E_o_h2o_v 3Fe_O5-HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1271.49228288; Eh | |||
 | 5-May-2020 | /3Fe/E_o_oh_v 3Fe_O5_other | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1271.07264453; Eh | |||
 | 5-May-2020 | /3Fe/E_oh_h2o_iii/LS 3Fe_OH-LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1272.37361424; Eh | |||
 | 5-May-2020 | /3Fe/E_oh_h2o_iv/HS 3FeIV_OH-HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1272.13910694; Eh |