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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_/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 | |||
![]() | 13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion35 35_anion_A_a | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.31544109; Eh | |||
![]() | 13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion35 35_anion_A_b | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.31438792; Eh | |||
![]() | 13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion35 35_anion_B_a | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.32059248; Eh | |||
![]() | 13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion35 35_anion_D_b | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.31098899; Eh | |||
![]() | 13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion10 10 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -654.277076908; Eh | |||
![]() | 13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion35 35_anion_E_a | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.33861037; Eh | |||
![]() | 13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion35 35_anion_E_b | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.33780172; Eh |
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- 147 polycyclic
- 147 shapeshift
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- 147 Gaussian