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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Nov-2020 | /Complex_(R) Co-Cl_Complex_(R)_ | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -4037.03517447; Eh | ||||
28-Nov-2020 | /Complex_(R) Co-vac_Complex_(R) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3576.96975056; Eh | ||||
28-Nov-2020 | /Complex_(O) Co-OH_Complex_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3652.49479251; Eh | ||||
28-Nov-2020 | /Complex_(O) Co-vac_Complex_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3576.76254615; Eh | ||||
28-Nov-2020 | /Complex_(R) Co-O_Complex_(R)_ | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3652.03177356; Eh | ||||
28-Nov-2020 | /Complex_(O) Co-O_Complex_(O)_ | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3651.82179956; Eh | ||||
28-Nov-2020 | /Complex_(O) Co-Cl_Complex_(O)_ | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -4036.82574094; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 HSE03-H₂-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | ROHSE2PBE | 6-31G** GEN | -1.18761439561; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 HSE03-13-O-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UOHSE2PBE | SDD 6-31G** 6-31+G* GEN | -3080.74648537; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 PBE-H₂-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | RPBEPBE | 6-31G** GEN | -1.16466336002; Eh |
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