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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3i-pad3/3i-pad3-02-ts-rxt-c1/3i-pad3-02-ts-rxt-c1-opt 3i-pad3-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2349.35876333; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-00-lpdoh2/3i-pad3-00-lpdoh2-opt 3i-pad3-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3577.04609986; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-98-lpd0/3h-ptbu3-98-lpd0-opt 3h-ptbu3-98-lpd0-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -941.576017249; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-01-rxt/3i-pad3-01-rxt-opt 3i-pad3-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2349.37846037; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-99-lig/3h-ptbu3-99-lig-opt 3h-ptbu3-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -813.629468256; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-00-lpdoh2/3i-pad3-00-lpdoh2-orcasp 3i-pad3-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3572.73646966; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-01-rxt/3i-pad3-01-rxt-orcasp 3i-pad3-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2346.68026966; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-98-lpd0/3h-ptbu3-98-lpd0-orcasp 3h-ptbu3-98-lpd0-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -940.43160493; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-99-lig/3h-ptbu3-99-lig-orcasp 3h-ptbu3-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -812.94036006; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-94-ts-hc3-pd0boh3/3h-ptbu3-94-ts-hc3-pd0boh3-opt 3h-ptbu3-94-ts-hc3-pd0boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1962.72798617; Eh |
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