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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-May-2022 | TS7_RC | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVP | -2714.84374571; Eh | ||||
31-May-2022 | TS2_TS3_RC | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVP | -1737.84170328; Eh | ||||
31-May-2022 | TeF2CF3 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVP | -804.860893842; Eh | ||||
31-May-2022 | SbF6 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVP | -839.371855528; Eh | ||||
31-May-2022 | TeF3 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVP | -567.221194950; Eh | ||||
1-Jun-2022 | TS6_TS8_RC_corr | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVP | -1975.49478218; Eh | ||||
13-Feb-2023 | /neutral_H 16 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -654.246134672; Eh | ||||
7-Jul-2022 | TS2_TS3_RC | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVP | -1737.84170328; Eh | ||||
7-Jul-2022 | TS9_RC | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVP | -2714.84374590; Eh | ||||
7-Jul-2022 | TS7_RC | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVP | -2714.84374571; Eh |
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