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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Aug-2020 | SiW11Ni-TS1-PCM | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4269.08859174; Eh | |||
 | 18-Aug-2020 | SiW11Ni-TS1-HSM | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4345.46237996; Eh | |||
 | 18-Aug-2020 | SiW11Fe-TS1-HSM | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4299.62079875; Eh | |||
 | 18-Aug-2020 | SiW11Fe-TS2-HSM | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4300.22548870; Eh | |||
 | 9-Nov-2022 | TS2_T | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -3360.94186292; Eh | |||
 | 22-Aug-2022 | /COOEt/triplet TS7_COOEt_triplet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -2989.13547367; Eh | |||
 | 22-Aug-2022 | /COOEt/singlet TS7_COOEt_singlet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -2989.13645060; Eh | |||
 | 22-Aug-2022 | /COOEt/triplet TS6_COOEt_triplet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -2989.18176139; Eh | |||
 | 22-Aug-2022 | /COOEt/triplet TS5_COOEt_triplet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -2989.13915542; Eh | |||
 | 22-Aug-2022 | /COOEt/singlet TS5_COOEt_singlet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -2989.13735151; Eh |
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