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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-1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -581.007930967; 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-2 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -580.474393574; 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 | /neutral_H 10 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -654.277076908; Eh | ||||
13-Feb-2023 | /neutral_H 11 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -654.270642918; 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 | ||||
13-Feb-2023 | /neutral_H 12 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -654.261720715; Eh |
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- 170 barbaralone
- 170 polycyclic
- 170 rearrangement
- 170 shapeshift
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- 170 Gaussian
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