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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
8-Apr-2024 | /figureS1 1TS2Z | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1618.19906899; Eh | ||||
8-Apr-2024 | /figureS1 1IZ | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1209.13137257; Eh | ||||
8-Apr-2024 | /figureS1 1I2Z | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1618.19565468; Eh | ||||
8-Apr-2024 | /figureS1 1TS1Z | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1618.19565468; Eh | ||||
8-Apr-2024 | /figure_1 1I2LiE | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1463.49345975; Eh | ||||
8-Apr-2024 | /figure_1 1I3LiE | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1463.49160030; Eh | ||||
8-Apr-2024 | /figure_1 1I1LiE | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1463.48273706; Eh | ||||
8-Apr-2024 | /figure_1 1TS2LiE | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1463.46273420; Eh | ||||
8-Apr-2024 | /figure_1 1TS1LiE | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1463.46570269; Eh | ||||
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 |
Results 231-240 of 250 (Search time: 0.001 seconds).
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Subject
- 248 Density functional calculations
- 148 Cooperative effects
- 148 Metalation
- 117 Amides
- 117 Iron
- 117 Reaction mechanisms
- 61 Boron
- 39 Alkenes
- 39 Isomerization
- 33 Cobalt
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- 250 Gaussian
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