Search
Add filters:
Use filters to refine the search results.
Item hits:
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_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_TS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -653.732039242; 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_/anion14 14_anion_TS3 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -653.727147912; 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 | /base-driven_skeletal_rearrangements_/anion35 35_anion_TS2_b | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -1282.31569324; Eh | ||||
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion35 35_anion_TS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -1282.31047770; Eh | ||||
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion35 35_anion_TS2_a | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -1282.31700408; Eh | ||||
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion32 32_anion_TS | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -653.710340698; Eh |
Results 1-10 of 23 (Search time: 0.001 seconds).
Discover
Subject
- 23 polycyclic
- 23 rearrangement
- 23 shapeshift
Method
- 23 RPBE1PBE