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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 Mn_31a_20//tpssh_molsimps/Mn_31a_20 OOH//tpssh_molsimps/Mn_31a_20/OOH HS Mn_31a_20_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 | -1758.24812484; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Ni_31a_25//tpssh_molsimps/Ni_31a_25 VAC//tpssh_molsimps/Ni_31a_25/VAC HS Ni_31a_25_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 | -1629.62643107; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Mn_31a_20//tpssh_molsimps/Mn_31a_20 OH//tpssh_molsimps/Mn_31a_20/OH HS Mn_31a_20_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 | -1683.11022091; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Ru_3a1_26//tpssh_molsimps/Ru_3a1_26 OOH//tpssh_molsimps/Ru_3a1_26/OOH LS Ru_3a1_26_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 | -1689.20466156; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Ru_3a1_26//tpssh_molsimps/Ru_3a1_26 VAC//tpssh_molsimps/Ru_3a1_26/VAC LS Ru_3a1_26_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 | -1538.22811812; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Ru_3a1_26//tpssh_molsimps/Ru_3a1_26 OH//tpssh_molsimps/Ru_3a1_26/OH LS Ru_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 | -1614.06611994; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Cr_31a_8_//tpssh_molsimps/Cr_31a_8_ OOH//tpssh_molsimps/Cr_31a_8_/OOH HS Cr_31a_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 | -1817.63277281; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Cr_31a_29//tpssh_molsimps/Cr_31a_29 OH//tpssh_molsimps/Cr_31a_29/OH HS Cr_31a_29_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 | -1436.87828475; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Ru_3a1_3_//tpssh_molsimps/Ru_3a1_3_ VAC//tpssh_molsimps/Ru_3a1_3_/VAC LS Ru_3a1_3_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 | -1502.57633653; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Cr_3a1_9_//tpssh_molsimps/Cr_3a1_9_ OH//tpssh_molsimps/Cr_3a1_9_/OH HS 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 |
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