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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Feb-2021 | //tpssh_molsimps Cr_3a1_9_//tpssh_molsimps/Cr_3a1_9_ OOH//tpssh_molsimps/Cr_3a1_9_/OOH HS Cr_3a1_9_OOH_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 | -1663.97262273; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Cr_3a1_9_//tpssh_molsimps/Cr_3a1_9_ VAC//tpssh_molsimps/Cr_3a1_9_/VAC LS Cr_3a1_9_VAC_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1512.93463389; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Cr_31a_8_//tpssh_molsimps/Cr_31a_8_ VAC//tpssh_molsimps/Cr_31a_8_/VAC HS Cr_31a_8_VAC_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 | -1666.63335016; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Cr_31a_8_//tpssh_molsimps/Cr_31a_8_ oxo5 Cr_31a_8_O5 | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1741.67439283; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Co_3a1_27//tpssh_molsimps/Co_3a1_27 VAC//tpssh_molsimps/Co_3a1_27/VAC HS Co_3a1_27_VAC_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 | -1435.75263780; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Co_3a1_27//tpssh_molsimps/Co_3a1_27 OH//tpssh_molsimps/Co_3a1_27/OH LS Co_3a1_27_OH_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1511.55508400; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Fe_31a_18//tpssh_molsimps/Fe_31a_18 OOH//tpssh_molsimps/Fe_31a_18/OOH HS Fe_31a_18_OOH_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 | -1644.74252312; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Fe_31a_18//tpssh_molsimps/Fe_31a_18 VAC//tpssh_molsimps/Fe_31a_18/VAC HS Fe_31a_18_VAC_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 | -1493.78724841; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Fe_31a_18//tpssh_molsimps/Fe_31a_18 OOH//tpssh_molsimps/Fe_31a_18/OOH LS Fe_31a_18_OOH_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1644.74160484; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Fe_31a_18//tpssh_molsimps/Fe_31a_18 oxo//tpssh_molsimps/Fe_31a_18/oxo HS Fe_31a_18_O_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 | -1568.94498162; Eh |
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