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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion35 35_anion_TS3_b | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -1282.30356444; Eh | ||||
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion35 35_anion_TS4_b | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -1282.28617483; Eh | ||||
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion35 35_anion_TS4_a | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -1282.28697055; Eh | ||||
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion10 HDMS- | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -872.431874692; Eh | ||||
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion42 42_anion_IM_b | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.31087534; Eh | ||||
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion10 HDMS | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -872.971643342; Eh | ||||
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion42 42_anion_TS1_a | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -1282.29204199; Eh | ||||
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion9 9_anion_TS3 | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -653.727268784; Eh | ||||
13-Feb-2023 | /anion_SPh 42_anion_a | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.30994719; Eh | ||||
13-Feb-2023 | /homoconjugation CS-13 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -499.060071293; Eh |
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