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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Feb-2017 | D_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | ONIOM; M062X; UFF | - | -983.351838610; Eh | |||
 | 3-Feb-2017 | TS1-H2O_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | ONIOM; M062X; UFF | - | -1059.67291675; Eh | |||
 | 3-Feb-2017 | E_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | ONIOM; M062X; UFF | - | -983.345688212; Eh | |||
 | 3-Feb-2017 | F_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | ONIOM; M062X; UFF | - | -983.330405137; Eh | |||
 | 28-Jan-2019 | Sys1_T2 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | RM062X | - | -1658.78156460; Eh | |||
 | 28-Jan-2019 | Sys1_T1 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | RM062X | - | -1658.77152470; Eh | |||
 | 4-Apr-2023 | /CoFeIII LS_Co(II)-vac | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3576.96975056; Eh | |||
 | 4-Apr-2023 | /CoFeIII LS_Co(III)-O | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3652.03177356; Eh | |||
 | 4-Apr-2023 | /CoFeIII IS_Co(III)-O | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3652.02683697; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/Scans/Scan_Isomerisation2 Scan_Isomerisation2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | - | - | -2026.43691146; Eh |
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