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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Jul-2022 | /mo mo_8 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -6253.0807511; Eh | |||
 | 3-May-2019 | Ru-1-O-O-dimer-freq | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -3688.66724697; Eh | |||
 | 3-May-2019 | Ru-8-VAC-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -2320.79553483; Eh | |||
 | 3-May-2019 | Mn-12-OOHd | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -2070.53792650; Eh | |||
 | 3-May-2019 | Ru-2-OH | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1877.20792886; Eh | |||
 | 7-May-2019 | tpssh-Ru-9-OOH-LS-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -2059.19933430; Eh | |||
 | 3-May-2019 | Ru-8-OOH-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -2471.75007429; Eh | |||
 | 3-May-2019 | Ru-8-OH-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -2396.60739850; Eh | |||
 | 3-May-2019 | Ru-8-O | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -2395.96727626; Eh | |||
 | 3-May-2019 | Mn-12-VAC-octet-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1919.59469967; Eh |
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