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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Aug-2022 | /monometallic_sodiation/TS Na2-ben-noHMDSH | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2157.69392942; Eh | ||||
16-Mar-2023 | /Anisole-lowest-energypath I51a | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | UwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2399.79124029; Eh | ||||
16-Mar-2023 | /Anisole-lowest-energypath I61a | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | UwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2399.81939553; Eh | ||||
16-Mar-2023 | /Anisole-lowest-energypath 1 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2399.83892116; Eh | ||||
8-Apr-2024 | /figureS1 1I4Z | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1618.21864992; Eh | ||||
8-Apr-2024 | /figureS1 1I3Z | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1618.22935741; Eh | ||||
8-Apr-2024 | /figureS1 1I1Z | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1618.21704157; 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 | /figureS2 12I1E | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1515.75327141; Eh | ||||
8-Apr-2024 | /figureS2 12I4E | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1515.75438261; Eh |
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Subject
- 86 Cooperative effects
- 86 Metalation
- 60 Amides
- 60 Iron
- 60 Reaction mechanisms
- 28 Boron
- 26 Cobalt
- 24 Alkenes
- 24 Isomerization
Program name
- 138 Gaussian