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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
13-Feb-2023 | /neutral_H 20 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -654.270923761; Eh | ||||
13-Feb-2023 | /neutral_H 21 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -654.270634705; Eh | ||||
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion10 HDMS- | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -872.431874692; Eh | ||||
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion42 42_anion_IM_b | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.31087534; Eh | ||||
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion10 HDMS | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -872.971643342; Eh | ||||
13-Feb-2023 | /anion_SPh 42_anion_a | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.30994719; Eh | ||||
13-Feb-2023 | /homoconjugation CS-13 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -499.060071293; Eh | ||||
13-Feb-2023 | /homoconjugation CS-24 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -461.911617249; Eh | ||||
13-Feb-2023 | /homoconjugation CS-2 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -580.474393574; Eh | ||||
13-Feb-2023 | /homoconjugation CS-37 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -349.879773374; Eh |
Results 131-140 of 147 (Search time: 0.002 seconds).
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- 147 barbaralone
- 147 rearrangement
- 147 shapeshift
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- 147 RPBE1PBE