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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
4-Jun-2018 | TS10-11DMF | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -650.251323185; Eh | ||||
4-Jun-2018 | 14DMF | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -1855.23767832; Eh | ||||
4-Jun-2018 | 15DMF | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -1855.22881541; Eh | ||||
4-Jun-2018 | 13F | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -2008.74394803; Eh | ||||
4-Jun-2018 | 15F | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -2007.56551436; Eh | ||||
4-Jun-2018 | 17F | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-31+G** | -2293.82125993; Eh | ||||
4-Jun-2018 | 08F | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -2007.56528925; Eh | ||||
4-Jun-2018 | TS19-20F | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -2408.27243811; Eh | ||||
4-Jun-2018 | 07F | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -2007.57755892; Eh | ||||
4-Jun-2018 | TS04-01 | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -2007.56102131; Eh |
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Subject
- 68 Amides reduction
- 68 Gaussian09
- 68 Iron
Method
- 68 RM06