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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-00-lpdoh2/3h-ptbu3-00-lpdoh2-opt 3h-ptbu3-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2186.02206714; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-01-rxt/3h-ptbu3-01-rxt-opt 3h-ptbu3-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1653.86624494; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-99-lig/3g-ptbu2cy-99-lig-opt 3g-ptbu2cy-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -890.917026927; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-25-ts-t5-t6/3g-ptbu2cy-25-ts-t5-t6-orcasp 3g-ptbu2cy-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1805.50723250; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-00-lpdoh2/3h-ptbu3-00-lpdoh2-orcasp 3h-ptbu3-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2183.52923867; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-01-rxt/3h-ptbu3-01-rxt-orcasp 3h-ptbu3-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1652.07843253; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-99-lig/3g-ptbu2cy-99-lig-orcasp 3g-ptbu2cy-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -890.13433577; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-23-ts-c5-c6/3g-ptbu2cy-23-ts-c5-c6-opt 3g-ptbu2cy-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1807.45269238; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-22-c5/3g-ptbu2cy-22-c5-opt 3g-ptbu2cy-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1807.49593062; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-21-t4/3g-ptbu2cy-21-t4-opt 3g-ptbu2cy-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1555.42836320; Eh |
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