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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-37 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -349.879773374; Eh | ||||
13-Feb-2023 | /homoconjugation CS-20 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -497.306929569; Eh | ||||
13-Feb-2023 | /homoconjugation CS-31 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -423.855461600; Eh | ||||
13-Feb-2023 | /homoconjugation CS-19 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -498.542977086; Eh | ||||
13-Feb-2023 | /homoconjugation CS-9 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -423.863437495; Eh | ||||
13-Feb-2023 | /homoconjugation CS-32 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -424.542534199; Eh | ||||
13-Feb-2023 | /homoconjugation CS-26 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -499.063925382; Eh | ||||
13-Feb-2023 | /homoconjugation CS-15 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -498.537691432; Eh | ||||
22-Apr-2024 | /protonated acetate | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -228.161412763; Eh | ||||
22-Apr-2024 | /protonated r1_protonated | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -672.924612410; Eh |
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Subject
- 170 barbaralone
- 170 polycyclic
- 170 rearrangement
- 170 shapeshift
- 37 C-H activation
- 28 Cobalt
- 20 alkylation
- 20 C-C activation
- 20 Copper
- 20 isoquinolone
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