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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne08-ec3-bpinoh/3h-ptbu3-6cne08-ec3-bpinoh-orcasp 3h_ptbu3_6cne08_ec3_bpinoh | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2054.24692637; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne06-ec2-h2o/3h-ptbu3-6cne06-ec2-h2o-orcasp 3h_ptbu3_6cne06_ec2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2054.24579922; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne05-ec2/3h-ptbu3-6cne05-ec2-orcasp 3h_ptbu3_6cne05_ec2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1977.99049478; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne02-ts-ecrxt-ec1/3h-ptbu3-6cne02-ts-ecrxt-ec1-opt 3h_ptbu3_6cne02_ts_ecrxt_ec1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1980.11420062; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne04-ts-ec1-ec2/3h-ptbu3-6cne04-ts-ec1-ec2-opt 3h_ptbu3_6cne04_ts_ec1_ec2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1980.10884692; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne01-ecrxt/3h-ptbu3-6cne01-ecrxt-opt 3h_ptbu3_6cne01_ecrxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1980.13333793; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne03-ec1/3h-ptbu3-6cne03-ec1-opt 3h_ptbu3_6cne03_ec1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1980.11828312; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne02-ts-ecrxt-ec1/3h-ptbu3-6cne02-ts-ecrxt-ec1-orcasp 3h_ptbu3_6cne02_ts_ecrxt_ec1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1977.92344554; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne04-ts-ec1-ec2/3h-ptbu3-6cne04-ts-ec1-ec2-orcasp 3h_ptbu3_6cne04_ts_ec1_ec2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1977.90847787; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne01-ecrxt/3h-ptbu3-6cne01-ecrxt-orcasp 3h_ptbu3_6cne01_ecrxt | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1977.94073357; Eh |
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