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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Aug-2021 | Cr_oct_desorbed_1_O | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1869.02251296; Eh | |||
 | 28-Aug-2021 | Cr_oct_desorbed_1_oh4_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1869.45887931; Eh | |||
 | 28-Aug-2021 | Cr_41a_3_OH_HS-cartesian | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1399.05986797; Eh | |||
 | 28-Aug-2021 | Cr_41a_3_O5-cartesian | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Structure | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1398.22289244; Eh | |||
 | 28-Aug-2021 | Cr_3a1_9_OH_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1588.82930258; Eh | |||
 | 28-Aug-2021 | Cr_3a1_9_oxo_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1588.17961210; Eh | |||
 | 28-Aug-2021 | Cr_3a1_8_OH_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1742.49229147; Eh | |||
 | 28-Aug-2021 | Cr_3a1_5_OH_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1554.85879308; Eh | |||
 | 28-Aug-2021 | Cr_3a1_5_oxo_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1554.20701337; Eh | |||
 | 28-Aug-2021 | Cr_3a1_3_OH_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1570.86529651; Eh |
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