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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cn15-t2/3m-cyjohnphos-6cn15-t2-opt 3m_cyjohnphos_6cn15_t2
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2204.83736078; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cn14-ts-t1-t2/3m-cyjohnphos-6cn14-ts-t1-t2-orcasp 3m_cyjohnphos_6cn14_ts_t1_t2
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2202.40299092; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cn17-ts-t2-t3/3m-cyjohnphos-6cn17-ts-t2-t3-orcasp 3m_cyjohnphos_6cn17_ts_t2_t3
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2278.67891257; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cn16-t2-h2o/3m-cyjohnphos-6cn16-t2-h2o-orcasp 3m_cyjohnphos_6cn16_t2_h2o
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2278.69990574; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cn18-t3-boh3/3m-cyjohnphos-6cn18-t3-boh3-orcasp 3m_cyjohnphos_6cn18_t3_boh3
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2278.71153570; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cn15-t2/3m-cyjohnphos-6cn15-t2-orcasp 3m_cyjohnphos_6cn15_t2
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2202.44622747; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cn12-ts-rxt-t1/3m-cyjohnphos-6cn12-ts-rxt-t1-opt 3m_cyjohnphos_6cn12_ts_rxt_t1
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2204.80841253; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cn14-ts-t1-t2/3m-cyjohnphos-6cn14-ts-t1-t2-opt 3m_cyjohnphos_6cn14_ts_t1_t2
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2204.80542880; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cn10-ts-c3-c4/3m-cyjohnphos-6cn10-ts-c3-c4-opt 3m_cyjohnphos_6cn10_ts_c3_c4
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2029.05973716; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cn11-c4/3m-cyjohnphos-6cn11-c4-opt 3m_cyjohnphos_6cn11_c4
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2029.08715750; Eh
Results 5491-5500 of 5823 (Search time: 0.006 seconds).
Discover
Author
5670
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
1
Andrew, Wang
Method
2835
RPBEPBE
40
DFT
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF