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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 41_a | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.85108470; Eh | ||||
13-Feb-2023 | /anion_H 11_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.725901972; Eh | ||||
13-Feb-2023 | /anion_H 14_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.749053812; Eh | ||||
13-Feb-2023 | /anion_H 15_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.737453356; Eh | ||||
13-Feb-2023 | /anion_H 18(23)_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.745633620; Eh | ||||
13-Feb-2023 | /anion_H 21_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.736090134; Eh | ||||
13-Feb-2023 | /anion_H 22(25)_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.749940389; Eh | ||||
13-Feb-2023 | /anion_H 24(26)_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.743855131; Eh | ||||
13-Feb-2023 | /anion_H 27_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.752569035; Eh | ||||
13-Feb-2023 | /anion_H 28_anion | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.740945544; Eh |
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