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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_/anion35 35_anion_C_a | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.32618246; Eh | ||||
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion35 35_anion_B_b | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.32227450; Eh | ||||
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-12 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -497.311877530; Eh | ||||
13-Feb-2023 | /homoconjugation CS-1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -581.007930967; Eh |
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Subject
- 147 barbaralone
- 147 rearrangement
- 147 shapeshift
Method
- 147 RPBE1PBE