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Collection's Items (Sorted by Submit Date in Descending order): 1461 to 1480 of 6872
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Mar-2025 | imazalil_CONF23_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1647.08364849; Eh | |||
 | 28-Mar-2025 | imazalil_CONF25_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1647.08122873; Eh | |||
 | 28-Mar-2025 | imazalil_CONF29_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1647.08132376; Eh | |||
 | 28-Mar-2025 | imazalil_CONF3_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1647.08162354; Eh | |||
 | 28-Mar-2025 | imazalil_CONF30_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1647.08090095; Eh | |||
 | 28-Mar-2025 | imazalil_CONF33_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1647.08166382; Eh | |||
 | 28-Mar-2025 | imazalil_CONF34_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1647.08427769; Eh | |||
 | 28-Mar-2025 | imazalil_CONF35_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1647.08173653; Eh | |||
 | 28-Mar-2025 | imazalil_CONF45_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1647.08163907; Eh | |||
 | 28-Mar-2025 | imazalil_CONF5_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1647.08391245; Eh | |||
 | 28-Mar-2025 | imazalil_CONF50_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1647.08409006; Eh | |||
 | 28-Mar-2025 | imazalil_CONF53_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1647.08373762; Eh | |||
 | 28-Mar-2025 | imazalil_CONF54_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1647.08352800; Eh | |||
 | 28-Mar-2025 | imazalil_CONF55_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1647.08282702; Eh | |||
 | 28-Mar-2025 | imazalil_CONF59_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1647.08276422; Eh | |||
 | 28-Mar-2025 | imazalil_CONF6_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1647.08187173; Eh | |||
 | 28-Mar-2025 | imazalil_CONF63_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1647.08255400; Eh | |||
 | 28-Mar-2025 | imazalil_CONF65_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1647.08203623; Eh | |||
 | 28-Mar-2025 | imazalil_CONF66_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1647.08484441; Eh | |||
 | 28-Mar-2025 | imazalil_CONF67_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1647.08223304; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1461 to 1480 of 6872
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