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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-Jul-2022 | /Rh2(s-TCPTTL)4 rh2stcpttl4_aaaa | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -11163.2511410; Eh | ||||
20-Jul-2022 | /Rh2(s-TCPTTL)4 rh2stcpttl4_aaab | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GENECP | -11163.2330458; Eh | ||||
20-Jul-2022 | /triplet_state Bach_iPr_CA_TS1_triplet | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | UB3LYP | GENECP | -4319.9902614; Eh | ||||
6-Oct-2023 | /fDavies_Ph_correct_isomer fDavies_Ph_cis_iso_lac | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GENECP | -14577.9351246; Eh | ||||
6-Oct-2023 | /fDavies_Ph_correct_isomer fDavies_Ph_cis_iso_TS2 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | GENECP | -14577.8790084; Eh | ||||
6-Oct-2023 | /fDavies_Ph_correct_isomer fDavies_Ph_iso_frag | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GENECP | -14577.9195104; Eh | ||||
6-Oct-2023 | /fDavies_Ph_correct_isomer fDavies_Ph_CT_iso_TS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | GENECP | -14577.8726319; Eh | ||||
6-Oct-2023 | /fDavies_Ph_correct_isomer fDavies_Ph_TT_iso_TS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | GENECP | -14577.8650826; Eh | ||||
6-Oct-2023 | /fDavies_Ph_correct_isomer fDavies_Ph_iso_SM | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GENECP | -14577.8885269; Eh | ||||
6-Oct-2023 | /fDavies_Ph_correct_isomer fDavies_Ph_TA_iso_TS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | GENECP | -14577.8509735; Eh |
Results 81-90 of 91 (Search time: 0.001 seconds).