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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_SPh 35_a | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.84444476; Eh | ||||
13-Feb-2023 | /neutral_SPh 35_b | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.84389110; 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 37_b | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.84459692; 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_SPh 37_a | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.84847873; 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 | /neutral_H 33 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -654.275302497; Eh | ||||
13-Feb-2023 | /homoconjugation CS-13 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -499.060071293; Eh |
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- 170 barbaralone
- 170 polycyclic
- 170 rearrangement
- 170 shapeshift
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- 170 Gaussian
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