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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
25-Jul-2022 | /fe_c6h12/doublet feo-cpcm_c6h12-2 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -7448.4821327; Eh | ||||
25-Jul-2022 | /fe_c6h12/sextet feo-cpcm_c6h12-6 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -7448.4712518; Eh | ||||
25-Jul-2022 | /fe_c6h12/doublet fe-cpcm_c6h12-2 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -7373.280278; Eh | ||||
25-Jul-2022 | /ru_ch4/quartet ruoh-ch3-or-4 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -6320.1299745; Eh | ||||
25-Jul-2022 | /cr cr_6 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -7229.293114; Eh | ||||
25-Jul-2022 | /cr cr_2 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -7229.3610304; Eh | ||||
25-Jul-2022 | /fe_ch4/quartet feo-ch4-haa-4 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -7489.0150292; Eh | ||||
25-Jul-2022 | /fe fe_4 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -7448.5094435; Eh | ||||
25-Jul-2022 | /tc tc_7 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -6265.6173338; Eh | ||||
25-Jul-2022 | /rh rh_7 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -6295.2066739; Eh |
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