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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_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_TS2 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -653.738970276; 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_/anion14 14_anion_TS4 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -653.702217633; Eh | ||||
13-Feb-2023 | /anion_H 15_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.737453356; Eh | ||||
13-Feb-2023 | /anion_H 18(23)_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.745633620; Eh | ||||
13-Feb-2023 | /anion_H 19(20)_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.741017024; Eh | ||||
13-Feb-2023 | /anion_H 24(26)_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.743855131; Eh | ||||
13-Feb-2023 | /anion_H 30_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.718672436; Eh | ||||
13-Feb-2023 | /anion_H 34_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.753053106; Eh |
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Subject
- 170 barbaralone
- 170 polycyclic
- 170 rearrangement
- 170 shapeshift
Program name
- 170 Gaussian
Calculation type