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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Jul-2020 | TS-RL1 | Jover Modrego, Jesús | Gaussian; 09; AS64L-G09RevD.01 | Single point Structure | UB3LYP | DEF2SVP | -10672.0535874; Eh | |||
 | 21-Jul-2020 | RB1_product | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -672.053913185; Eh | |||
 | 21-Jul-2020 | TS-SL1 | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -10672.0480842; Eh | |||
 | 21-Jul-2020 | TS-SB1 | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -10672.0544300; Eh | |||
 | 21-Jul-2020 | TS-RB1 | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -10672.0491570; Eh | |||
 | 21-Jul-2020 | II-S | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -10672.0865823; Eh | |||
 | 21-Jul-2020 | TS-LL2 | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -11056.6848352; Eh | |||
 | 21-Jul-2020 | TS-LL1 | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -11056.6895516; Eh | |||
 | 6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-15-MOF | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | SDD 6-31G** 6-31+G* GEN | -3004.33265667; Eh | |||
 | 6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-OOH | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | SDD 6-31G** 6-31+G* GEN | -3156.96289804; Eh |
Results 21-30 of 74 (Search time: 0.002 seconds).