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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Jan-2023 | /Hum_Ag_trans_keto/TD-DFT Hum_Ag_trans_keto_16 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Single point | - | def2-TZVPP | -1341.37861975; Eh | ||||
9-Jan-2023 | /Hum_Ag_trans_keto/TD-DFT Hum_Ag_trans_keto_8 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1341.37720861; Eh | ||||
9-Jan-2023 | /Hum_Ag_trans_keto/DLPNO-CCSDT Humulone_transKeto_Neutral_Iso1_82 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.36159451; Eh | ||||
9-Jan-2023 | /Hum_Ag_trans_keto/DLPNO-CCSDT Humulone_transKeto_Neutral_Iso1_81 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.36661015; Eh | ||||
9-Jan-2023 | /Hum_Ag_trans_keto/DLPNO-CCSDT Humulone_transKeto_Neutral_Iso1_80 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.37438078; Eh | ||||
9-Jan-2023 | /Hum_Ag_trans_keto/TD-DFT Hum_Ag_trans_keto_77 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1341.37861390; Eh | ||||
9-Jan-2023 | /Hum_Ag_trans_keto/TD-DFT Hum_Ag_trans_keto_34 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Single point | - | def2-TZVPP | -1341.37077489; Eh | ||||
9-Jan-2023 | /Hum_Ag_trans_keto/TD-DFT Hum_Ag_trans_keto_14 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1341.37633762; Eh | ||||
9-Jan-2023 | /Hum_Ag_trans_keto/DLPNO-CCSDT Humulone_transKeto_Neutral_Iso1_7 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.37681526; Eh | ||||
9-Jan-2023 | /Hum_Ag_trans_keto/DLPNO-CCSDT Humulone_transKeto_Neutral_Iso1_79 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.38490829; Eh |
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Subject
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Method
- 443 DLPNO-CCSD(T)
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- 8 HFTyp
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