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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 16 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -654.246134672; Eh | ||||
13-Feb-2023 | /neutral_H 18 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -654.277289027; Eh | ||||
13-Feb-2023 | /neutral_SPh 39_a | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.85741272; Eh | ||||
13-Feb-2023 | /neutral_SPh 40_b | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.82747005; Eh | ||||
13-Feb-2023 | /neutral_SPh 42_a | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.83865158; Eh | ||||
13-Feb-2023 | /neutral_SPh 42_b | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.83806520; Eh | ||||
13-Feb-2023 | /anion_H 9(29)_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.746063916; Eh | ||||
13-Feb-2023 | /anion_H 10_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.732961954; Eh | ||||
13-Feb-2023 | /anion_H 13_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.744067585; Eh | ||||
13-Feb-2023 | /anion_H 12_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.741373274; Eh |
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Subject
- 147 barbaralone
- 147 rearrangement
- 147 shapeshift
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- 147 RPBE1PBE