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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-Jan-2021 | Oxojatrophadiene | Semenov, Valentin | Gaussian; 09; IA32W-G09RevA.02 | Geometry optimization Minimum | RM062X | CC-PVQZ AUG-CC-PVQZ GEN | -2415.67970973; Eh | ||||
20-Jan-2021 | Lobatin_B | Semenov, Valentin | Gaussian; 09; IA32W-G09RevA.02 | Geometry optimization Minimum | RM062X | CC-PVQZ AUG-CC-PVQZ GEN | -1303.18697609; Eh | ||||
20-Jan-2021 | Acantholactam | Semenov, Valentin | Gaussian; 09; IA32W-G09RevA.02 | Geometry optimization Minimum | RM062X | CC-PVTZ AUG-CC-PVTZ GEN | -1916.99166231; Eh | ||||
20-Jan-2021 | Korundamine_A | Semenov, Valentin | Gaussian; 09; IA32W-G09RevA.02 | Geometry optimization Minimum | RM062X | CC-PVTZ AUG-CC-PVTZ GEN | -2531.17040365; Eh | ||||
20-Jan-2021 | Cycleanine | Semenov, Valentin | Gaussian; 09; IA32W-G09RevA.02 | Geometry optimization Minimum | RM062X | CC-PVQZ AUG-CC-PVQZ GEN | -2034.15170065; Eh | ||||
20-Jan-2021 | 10_-Hydroxyusambarensine | Semenov, Valentin | Gaussian; 09; IA32W-G09RevA.02 | Geometry optimization Minimum | RM062X | CC-PVTZ AUG-CC-PVTZ GEN | -1416.14601340; Eh | ||||
20-Jan-2021 | Vertine | Semenov, Valentin | Gaussian; 09; IA32W-G09RevA.02 | Geometry optimization Minimum | RM062X | CC-PVTZ AUG-CC-PVTZ GEN | -1439.04368316; Eh | ||||
20-Jan-2021 | Neoquassin_ether | Semenov, Valentin | Gaussian; 09; IA32W-G09RevA.02 | Geometry optimization Minimum | RM062X | CC-PVTZ AUG-CC-PVTZ GEN | -2538.93119220; Eh | ||||
20-Jan-2021 | Quinine | Semenov, Valentin | Gaussian; 09; IA32W-G09RevA.02 | Geometry optimization Minimum | RM062X | CC-PVQZ AUG-CC-PVQZ GEN | -1036.51136628; Eh | ||||
22-Mar-2020 | /M062X_BS1_optimized_structures m062_cluster | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-31G(D,P) SDDALL GEN | -2432.93926043; Eh |
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- 595 Gaussian