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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
25-Jul-2022 | /ru_c6h12/quartet ru-c6h11oh-4 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -6515.6481382; Eh | ||||
25-Jul-2022 | /fe_c6h12/sextet fe-cpcm_c6h12-6 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -7373.2883157; Eh | ||||
25-Jul-2022 | /fe_ch4/quartet feo-ch4-4 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -7489.0520982; Eh | ||||
25-Jul-2022 | /fe fe_2 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -7448.4941906; Eh | ||||
25-Jul-2022 | /mn mn_7 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -7335.7625316; Eh | ||||
25-Jul-2022 | /tc tc_5 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -6265.6384374; Eh | ||||
25-Jul-2022 | /rh rh_5 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -6295.2382329; Eh | ||||
25-Jul-2022 | /fe_c6h12/quartet fe-cpcm_c6h12-4 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -7373.2864151; Eh | ||||
25-Jul-2022 | /fe_c6h12/sextet fe-c6h11oh-6 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -7684.513414; Eh | ||||
25-Jul-2022 | /fe_ch4/quartet fe-cpcm_chcl3-4 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -7373.2973918; Eh |
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