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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /2j-ptbu3/2j-ptbu3-80-lpd0boh3 2j-ptbu3-80-lpd0boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1192.35930365; Eh | |||
 | 6-Aug-2024 | /3r-adbrettphos/3r-adbrettphos-13-t1 3r-adbrettphos-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3000.12394920; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-01-rxt 2c-pph3-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1872.97609851; Eh | |||
 | 7-Aug-2024 | /2g-pcy3/2g-pcy3-40-ts-t2-p1 2g-pcy3-40-ts-t2-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2931.24025478; Eh | |||
 | 6-Aug-2024 | /3e-cymephos/3e-cymephos-20-ts-t3-t4 3e-cymephos-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1976.21928882; Eh | |||
 | 7-Aug-2024 | /3i-xphos/3i-xphos-06-c2-h2o 3i-xphos-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2542.19308529; Eh | |||
 | 7-Aug-2024 | /2g-pcy3/2g-pcy3-72-hc1 2g-pcy3-72-hc1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2194.60137945; Eh | |||
 | 7-Aug-2024 | /3i-xphos/3i-xphos-34-ya 3i-xphos-34-ya-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2465.85062963; Eh | |||
 | 6-Aug-2024 | /base-catalysis/base-catalysis-11-naphbpinoh-h2o base-catalysis-11-naphbpinoh-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -946.18830788; Eh | |||
 | 6-Aug-2024 | /3p-me4tbuxphos/3p-me4tbuxphos-62-t3ob-rh 3p-me4tbuxphos-62-t3ob-rh-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2465.31866211; Eh |
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