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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 Co_3a1_26//tpssh_molsimps/Co_3a1_26 VAC//tpssh_molsimps/Co_3a1_26/VAC HS Co_3a1_26_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 | -1589.40303305; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Co_3a1_26//tpssh_molsimps/Co_3a1_26 OH//tpssh_molsimps/Co_3a1_26/OH LS Co_3a1_26_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 | -1665.21478790; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Co_3a1_9_//tpssh_molsimps/Co_3a1_9_ OH//tpssh_molsimps/Co_3a1_9_/OH LS Co_3a1_9_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 | -1647.49394981; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Cr_3a1_8_//tpssh_molsimps/Cr_3a1_8_ VAC//tpssh_molsimps/Cr_3a1_8_/VAC HS Cr_3a1_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 | -1666.63398861; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Cr_3a1_8_//tpssh_molsimps/Cr_3a1_8_ OOH//tpssh_molsimps/Cr_3a1_8_/OOH HS Cr_3a1_8_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 | -1817.63370452; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Co_31a_18//tpssh_molsimps/Co_31a_18 OH//tpssh_molsimps/Co_31a_18/OH LS Co_31a_18_OH_LSb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1591.22045476; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Co_31a_18//tpssh_molsimps/Co_31a_18 oxo//tpssh_molsimps/Co_31a_18/oxo LS Co_31a_18_O_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 | -1590.54984204; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Co_31a_18//tpssh_molsimps/Co_31a_18 oxo//tpssh_molsimps/Co_31a_18/oxo HS Co_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 | -1590.53353536; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Ni_31a_22//tpssh_molsimps/Ni_31a_22 OOH//tpssh_molsimps/Ni_31a_22/OOH LS Ni_31a_22_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 | -1807.53678133; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Co_3a1_22//tpssh_molsimps/Co_3a1_22 VAC//tpssh_molsimps/Co_3a1_22/VAC HS Co_3a1_22_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 | -1632.38521148; Eh |
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