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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 18_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.745633620; Eh | |||
![]() | 13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion42 42_anion_IM_a | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.32594819; Eh | |||
![]() | 13-Feb-2023 | /anion_SPh 41_anion_b | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.33780172; Eh | |||
![]() | 13-Feb-2023 | /neutral_SPh 38_a | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.84353766; Eh | |||
![]() | 13-Feb-2023 | /neutral_SPh 38_b | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.83913082; Eh | |||
![]() | 13-Feb-2023 | /anion_SPh 41_anion_a | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.33861037; 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-3 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -654.982347853; Eh | |||
![]() | 13-Feb-2023 | /homoconjugation CS-25 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -461.380249380; Eh | |||
![]() | 13-Feb-2023 | /homoconjugation B | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -654.456443281; Eh |
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- 147 barbaralone
- 147 polycyclic
- 147 rearrangement
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- 147 Gaussian