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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_/anion15 15_anion_TS | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -653.719670750; Eh | ||||
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion10 10_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.732961954; Eh | ||||
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion15 15_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.737453356; Eh | ||||
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion42 42_anion_b | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.31087534; Eh | ||||
13-Feb-2023 | /homoconjugation CS-14 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -497.833934883; Eh | ||||
13-Feb-2023 | /homoconjugation CS-28 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -461.375074862; Eh | ||||
13-Feb-2023 | /homoconjugation CS-29 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -461.915395670; Eh | ||||
13-Feb-2023 | /homoconjugation CS-17 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -461.383315088; Eh | ||||
13-Feb-2023 | /homoconjugation CS-27 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -498.538391662; Eh | ||||
13-Feb-2023 | /homoconjugation CS-7 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -497.837284377; Eh |
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- 170 barbaralone
- 170 polycyclic
- 170 rearrangement
- 170 shapeshift
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- 170 Gaussian
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