Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
26-Dec-2022 | /mechanism_and_profile/INu INu-1-lowest | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -2049.98657257; Eh | ||||
26-Dec-2022 | /mechanism_and_profile/INu INu-2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -2049.98360281; Eh | ||||
26-Dec-2022 | /mechanism_and_profile/INu INu-2_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2050.6002684; Eh | ||||
26-Dec-2022 | /mechanism_and_profile/TS1 TS1_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2291.088898; Eh | ||||
26-Dec-2022 | /mechanism_and_profile/other BaseH | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GENECP | -371.538570972; Eh | ||||
26-Dec-2022 | /mechanism_and_profile/other BaseH_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -371.6808975; Eh | ||||
26-Dec-2022 | /mechanism_and_profile/other Base_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -371.2090316; Eh | ||||
26-Dec-2022 | /mechanism_and_profile/other Base | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GENECP | -371.063738232; Eh | ||||
26-Dec-2022 | /mechanism_and_profile/other CO2_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -188.6643874; Eh | ||||
26-Dec-2022 | /mechanism_and_profile/other CO2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GENECP | -188.578946073; Eh |
Results 181-190 of 282 (Search time: 0.002 seconds).
Discover
Subject