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 | /neutral_SPh 37_a | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.84847873; Eh | |||
![]() | 13-Feb-2023 | /neutral_SPh 36_a | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.84722483; Eh | |||
![]() | 13-Feb-2023 | /neutral_SPh 36_b | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.85067121; Eh | |||
![]() | 13-Feb-2023 | /neutral_H 33 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -654.275302497; Eh | |||
![]() | 13-Feb-2023 | /neutral_H 31 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -654.260631476; Eh | |||
![]() | 13-Feb-2023 | /neutral_H 34 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -654.274996614; Eh | |||
![]() | 13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion10 10_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.732961954; Eh | |||
![]() | 13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion15 15_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.737453356; Eh | |||
![]() | 13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion42 42_anion_b | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.31087534; Eh | |||
![]() | 13-Feb-2023 | /homoconjugation CS-1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -581.007930967; Eh |
Results 71-80 of 147 (Search time: 0.001 seconds).
Discover
Subject
- 147 barbaralone
- 147 polycyclic
- 147 rearrangement
- 147 shapeshift