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Item hits:
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | /Cluster-Fe-MOF-74 HSE03-MOF-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | UOHSE2PBE | SDD 6-31G** 6-31+G* GEN | -3007.82745589; Eh | ||
 | /Cluster-Fe-MOF-74 HSE03-OH | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | UOHSE2PBE | SDD 6-31G** 6-31+G* GEN | -3083.67868784; Eh | ||
 | /Cluster-Fe-MOF-74 HSE03-OH-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | UOHSE2PBE | SDD 6-31G** 6-31+G* GEN | -3083.67868785; Eh | ||
 | /Cluster-Fe-MOF-74 HSE03-O | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | UOHSE2PBE | SDD 6-31G** 6-31+G* GEN | -3082.98950747; Eh | ||
 | /Cluster-Fe-MOF-74 HSE03-O-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | UOHSE2PBE | SDD 6-31G** 6-31+G* GEN | -3082.98950738; Eh | ||
 | /Cluster-Fe-MOF-74 HSE03-OOH | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | UOHSE2PBE | SDD 6-31G** 6-31+G* GEN | -3158.82664795; Eh | ||
 | /Cluster-Fe-MOF-74 HSE03-OOH-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | UOHSE2PBE | SDD 6-31G** 6-31+G* GEN | -3158.82664783; Eh | ||
 | /Cluster-Fe-MOF-74 HSE03-MOF | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | UOHSE2PBE | SDD 6-31G** 6-31+G* GEN | -3007.82745594; Eh | ||
 | /Cluster-Fe-MOF-74 HSE03-13-MOF-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | UOHSE2PBE | SDD 6-31G** 6-31+G* GEN | -3005.59757079; Eh | ||
 | /Cluster-Fe-MOF-74 HSE03-13-OH | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | UOHSE2PBE | SDD 6-31G** 6-31+G* GEN | -3081.41083633; Eh | ||
 | /Cluster-Fe-MOF-74 HSE03-13-OH-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | UOHSE2PBE | SDD 6-31G** 6-31+G* GEN | -3081.41083631; Eh | ||
 | /Cluster-Fe-MOF-74 HSE03-13-O | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | UOHSE2PBE | SDD 6-31G** 6-31+G* GEN | -3080.74648537; Eh | ||
 | /Cluster-Fe-MOF-74 HSE03-13-O-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | UOHSE2PBE | SDD 6-31G** 6-31+G* GEN | -3080.74648537; Eh | ||
 | /Cluster-Fe-MOF-74 HSE03-13-OOH | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | UOHSE2PBE | SDD 6-31G** 6-31+G* GEN | -3156.52448308; Eh | ||
 | /Cluster-Fe-MOF-74 HSE03-13-OOH-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | UOHSE2PBE | SDD 6-31G** 6-31+G* GEN | -3156.52448295; Eh | ||
 | /Cluster-Fe-MOF-74 HSE03-13-MOF | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | UOHSE2PBE | SDD 6-31G** 6-31+G* GEN | -3005.59757074; Eh |
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