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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3v-tbudavephos/3v-tbudavephos-09-c3/3v-tbudavephos-09-c3-opt 3v-tbudavephos-09-c3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1916.16324351; Eh
26-Jan-2025
/3v-tbudavephos/3v-tbudavephos-07-ts-c2-c3/3v-tbudavephos-07-ts-c2-c3-orcasp 3v-tbudavephos-07-ts-c2-c3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2165.85359689; Eh
26-Jan-2025
/3v-tbudavephos/3v-tbudavephos-06-c2-h2o/3v-tbudavephos-06-c2-h2o-orcasp 3v-tbudavephos-06-c2-h2o-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2165.86757676; Eh
26-Jan-2025
/3v-tbudavephos/3v-tbudavephos-08-c3-boh3/3v-tbudavephos-08-c3-boh3-orcasp 3v-tbudavephos-08-c3-boh3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2165.86381153; Eh
26-Jan-2025
/3v-tbudavephos/3v-tbudavephos-09-c3/3v-tbudavephos-09-c3-orcasp 3v-tbudavephos-09-c3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1913.92527658; Eh
26-Jan-2025
/3v-tbudavephos/3v-tbudavephos-02-ts-rxt-c1/3v-tbudavephos-02-ts-rxt-c1-opt 3v-tbudavephos-02-ts-rxt-c1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2091.85734863; Eh
26-Jan-2025
/3v-tbudavephos/3v-tbudavephos-04-ts-c1-c2/3v-tbudavephos-04-ts-c1-c2-opt 3v-tbudavephos-04-ts-c1-c2-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2091.85963170; Eh
26-Jan-2025
/3v-tbudavephos/3v-tbudavephos-05-c2/3v-tbudavephos-05-c2-opt 3v-tbudavephos-05-c2-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2091.92059378; Eh
26-Jan-2025
/3v-tbudavephos/3v-tbudavephos-03-c1/3v-tbudavephos-03-c1-opt 3v-tbudavephos-03-c1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2091.86636445; Eh
26-Jan-2025
/3v-tbudavephos/3v-tbudavephos-02-ts-rxt-c1/3v-tbudavephos-02-ts-rxt-c1-orcasp 3v-tbudavephos-02-ts-rxt-c1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2089.54622172; Eh
Results 3691-3700 of 5215 (Search time: 0.002 seconds).
Discover
Author
5064
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
Method
2532
RPBEPBE
39
DFT
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF