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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
8-Apr-2024 | /figure_1 cat-li | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -936.970290544; Eh | ||||
8-Apr-2024 | /figure_1 1IE | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1209.12900396; Eh | ||||
8-Apr-2024 | /figureS3 12IZ | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1106.66098038; Eh | ||||
8-Apr-2024 | cat-Li | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -936.970398871; Eh | ||||
8-Apr-2024 | cat-Na | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1091.69637279; Eh | ||||
8-Apr-2024 | /figure_1 1I3E | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1618.22480983; Eh | ||||
8-Apr-2024 | /figure_1 1I1E | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1618.21989332; Eh | ||||
8-Apr-2024 | /figure_1 1I2E | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1618.22596969; Eh |
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- 138 Sodium
- 86 Cooperative effects
- 86 Metalation
- 60 Amides
- 60 Iron
- 60 Reaction mechanisms
- 28 Boron
- 26 Cobalt
- 24 Alkenes
- 24 Isomerization
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