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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 | ||||
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 | /cr cr_4 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -7229.3308705; Eh | ||||
25-Jul-2022 | /fe_ch4/doublet fe-ch3oh-2 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -7489.1010631; Eh | ||||
25-Jul-2022 | /rh rh_1 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -6295.2494398; Eh | ||||
25-Jul-2022 | /mn mn_3 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -7335.8268052; Eh | ||||
25-Jul-2022 | /rh rh_3 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -6295.2674374; Eh | ||||
25-Jul-2022 | /tc tc_1 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -6265.6615775; Eh | ||||
25-Jul-2022 | /fe_ch4/doublet fe-cpcm_chcl3-2 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -7373.2918086; Eh | ||||
25-Jul-2022 | /mn mn_5 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Structure | UTPSSh | DEF2SVP DEF2TZVP | -7335.8042215; Eh |
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