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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 | 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-1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -581.007930967; Eh | ||||
13-Feb-2023 | /homoconjugation CS-11 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -461.914737622; Eh | ||||
13-Feb-2023 | /homoconjugation CS-22 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -497.831924989; Eh | ||||
13-Feb-2023 | /homoconjugation CS-34 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -387.378820857; Eh | ||||
13-Feb-2023 | /homoconjugation CS-8 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -461.388398107; Eh | ||||
13-Feb-2023 | /homoconjugation CS-18 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -499.065280105; Eh | ||||
13-Feb-2023 | /homoconjugation CS-30 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -423.308063419; Eh | ||||
13-Feb-2023 | /homoconjugation CS-4 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -497.315186744; Eh |
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Subject
- 170 barbaralone
- 170 polycyclic
- 170 rearrangement
- 170 shapeshift
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- 170 Gaussian
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