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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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-23 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -498.535516551; Eh | ||||
13-Feb-2023 | /homoconjugation CS-36 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -349.323644983; Eh | ||||
13-Feb-2023 | /homoconjugation CS-35 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -387.931896781; Eh | ||||
13-Feb-2023 | /homoconjugation CS-17 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -461.383315088; Eh | ||||
13-Feb-2023 | /homoconjugation CS-28 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -461.375074862; Eh | ||||
13-Feb-2023 | /homoconjugation CS-7 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -497.837284377; Eh | ||||
13-Feb-2023 | /homoconjugation CS-29 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -461.915395670; Eh | ||||
13-Feb-2023 | /neutral_H 9 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -654.275608236; Eh | ||||
13-Feb-2023 | /neutral_H 14 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -654.275538110; Eh |
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- 147 polycyclic
- 147 rearrangement