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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_/anion9 9_anion_C | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.752569035; Eh | ||||
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion9 9_anion_D | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.734878141; Eh | ||||
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion9 9_anion_E | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.761511354; Eh | ||||
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion9 9_anion_TS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -653.734391063; Eh | ||||
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion9 9_anion_TS2 | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -653.742908986; Eh | ||||
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion14 14_anion_A | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.741017024; Eh | ||||
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion14 14_anion_B | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.742912744; Eh | ||||
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion14 14_anion_C | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.749053812; Eh | ||||
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion14 14_anion_D | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.736090134; Eh | ||||
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion14 14_anion_E | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.764605444; Eh |
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- 170 barbaralone
- 170 polycyclic
- 170 rearrangement
- 170 shapeshift
- 37 C-H activation
- 28 Cobalt
- 20 alkylation
- 20 C-C activation
- 20 Copper
- 20 isoquinolone
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